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Sample records for techniques time-dependent density

  1. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  2. Time dependent density functional calculation of plasmon response in clusters

    Science.gov (United States)

    Wang, Feng; Zhang, Feng-Shou; Eric, Suraud

    2003-02-01

    We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged time-dependent local density approximation scheme, which is solved directly in the time domain without any linearization. As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.

  3. Time-dependent density functional theory for periodic systems

    NARCIS (Netherlands)

    Kootstra, Freddie

    2001-01-01

    In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions. The application of this theory to the calculation of the optical reponse properties of a wide range of

  4. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    A time-dependent generalized non-linear Schrödinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in threedimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on ...

  5. Time-dependent density-functional theory concepts and applications

    CERN Document Server

    Ullrich, Carsten A

    2011-01-01

    Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s

  6. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    dependent density; density functional theory; quantum fluid dynamics. ... (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change.

  7. Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

  8. Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2017-01-28

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In contrast, in a basis of natural orbitals (NOs) or Hartree-Fock orbitals, excitations often employ many orbitals and are accordingly hard to characterize. We demonstrate that it is possible in these cases to transform to natural excitation orbitals (NEOs) which resemble very closely the KS orbitals and afford the same simple description of excitations. The desired transformation has been obtained by diagonalization of a submatrix in the equations of linear response time-dependent 1-particle reduced density matrix functional theory (LR-TDDMFT) for the NO transformation, and that of a submatrix in the linear response time-dependent Hartree-Fock (LR-TDHF) equations for the transformation of HF orbitals. The corresponding submatrix is already diagonal in the KS basis in the LR-TDDFT equations. While the orbital shapes of the NEOs afford the characterization of the excitations as (mostly) simple orbital-to-orbital transitions, the orbital energies provide a fair estimate of excitation energies.

  9. Time-dependent density functional theory for multi-component systems

    International Nuclear Information System (INIS)

    Tiecheng Li; Peiqing Tong

    1985-10-01

    The Runge-Gross version of Hohenberg-Kohn-Sham's density functional theory is generalized to multi-component systems, both for arbitrary time-dependent pure states and for arbitrary time-dependent ensembles. (author)

  10. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the work reported previously, the GNLSE is applied to provide addi-.

  11. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the .... repulsion, electron-nuclear Coulomb attraction, ex- change and correlation interactions, ..... Eberly J H, Grobe R, Law C K and Su Q 1992 Adv. At. Mol. Opt. Phys. Suppl. 1 301. 8.

  12. Excitation energies from range-separated time-dependent density and density matrix functional theory.

    Science.gov (United States)

    Pernal, Katarzyna

    2012-05-14

    Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other

  13. Electron-nuclear coupling in time-dependent multicomponent density functional theory

    NARCIS (Netherlands)

    Butriy, Olena O.

    2008-01-01

    In this thesis we developed the time-dependent version of the multicomponent density functional approach to treat time-dependent electron-nuclear systems. The method enables to describe the electron-nuclear coupling fully quantum mechanically. No Born-Oppenheimer approximation is involved in the

  14. Time-dependent density-functional calculation of nuclear response functions

    OpenAIRE

    Nakatsukasa, Takashi

    2017-01-01

    Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the numerical methods are given.

  15. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    OpenAIRE

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC) method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) ...

  16. Sensitivity and uncertainty analysis for functionals of the time-dependent nuclide density field

    International Nuclear Information System (INIS)

    Williams, M.L.; Weisbin, C.R.

    1978-04-01

    An approach to extend the present ORNL sensitivity program to include functionals of the time-dependent nuclide density field is developed. An adjoint equation for the nuclide field was derived previously by using generalized perturbation theory; the present derivation makes use of a variational principle and results in the same equation. The physical significance of this equation is discussed and compared to that of the time-dependent neutron adjoint equation. Computational requirements for determining sensitivity profiles and uncertainties for functionals of the time-dependent nuclide density vector are developed within the framework of the existing FORSS system; in this way the current capability is significantly extended. The development, testing, and use of an adjoint version of the ORIGEN isotope generation and depletion code are documented. Finally, a sample calculation is given which estimates the uncertainty in the plutonium inventory at shutdown of a PWR due to assumed uncertainties in uranium and plutonium cross sections. 8 figures, 4 tables

  17. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  18. The Keldysh formalism applied to time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Gidopoulos, NI; Wilson, S

    2003-01-01

    In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this

  19. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  20. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

    International Nuclear Information System (INIS)

    Shigeta, Yasuteru; Hirao, Kimihiko; Hirata, So

    2006-01-01

    The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C 6 coefficients have been analyzed quantitatively. These effects are shown to be small in the off-resonance region of the perturbation frequencies by comparing the results from the exact-exchange TDDFT employing the optimized effective potentials and the corresponding frequency-dependent kernel [time-dependent optimized effective potentials (TDOEP)] and those from the frequency-independent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: time-dependent Hartree-Fock (TDHF)>ATDOEP>TDOEP, whereas that of C 6 is: TDHF>TDOEP>ATDOEP

  1. A unified approach to the density-potential mapping in a family of time-dependent density functional theories

    Science.gov (United States)

    Tokatly, I. V.

    2011-11-01

    It is shown that the density-potential mapping and the V-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schrödinger equation (NLSE). The derived NLSE for TDCDFT links the earlier NLSE-based formulations of the time-dependent deformation functional theory (TDDefFT) and the time-dependent density functional theory (TDDFT). We establish a close relation between the nonlinear many-body problems which control the existence of TDCDFT, TDDFT, and TDDefFT, and thus develop a unified point of view on the whole family of the TDDFT-type theories.

  2. Spatially heterogeneous dynamics investigated via a time-dependent four-point density correlation function

    DEFF Research Database (Denmark)

    Lacevic, N.; Starr, F. W.; Schrøder, Thomas

    2003-01-01

    Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density......-q behavior of S4(q,t) provides an estimate of the range of correlated particle motion. We find that xi4(t) has a maximum as a function of time t, and that the value of the maximum of xi4(t) increases steadily from less than one particle diameter to a value exceeding nine particle diameters in the temperature...

  3. Optical properties of Al nanostructures from time dependent density functional theory

    KAUST Repository

    Mokkath, Junais Habeeb

    2016-04-05

    The optical properties of Al nanostructures are investigated by means of time dependent density functional theory, considering chains of varying length and ladders/stripes of varying aspect ratio. The absorption spectra show redshifting for increasing length and aspect ratio. For the chains the absorption is dominated by HOMO → LUMO transitions, whereas ladders and stripes reveal more complex spectra of plasmonic nature above a specific aspect ratio.

  4. Linear-response time-dependent density-functional theory with pairing fields.

    Science.gov (United States)

    Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

  5. Towards time-dependent current-density-functional theory in the non-linear regime.

    Science.gov (United States)

    Escartín, J M; Vincendon, M; Romaniello, P; Dinh, P M; Reinhard, P-G; Suraud, E

    2015-02-28

    Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

  6. Towards time-dependent current-density-functional theory in the non-linear regime

    Energy Technology Data Exchange (ETDEWEB)

    Escartín, J. M. [Université de Toulouse, UPS, Laboratoire de Physique Théorique, IRSAMC, F-31062 Toulouse Cedex (France); CNRS, UMR5152, F-31062 Toulouse Cedex (France); Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Vincendon, M.; Dinh, P. M.; Suraud, E. [Université de Toulouse, UPS, Laboratoire de Physique Théorique, IRSAMC, F-31062 Toulouse Cedex (France); CNRS, UMR5152, F-31062 Toulouse Cedex (France); Romaniello, P. [Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III - Paul Sabatier and European Theoretical Spectroscopy Facility, 118 Route de Narbonne, 31062 Toulouse Cedex (France); Reinhard, P.-G. [Institut für Theoretische Physik, Universität Erlangen, Staudtstraße 7, D-91058 Erlangen (Germany)

    2015-02-28

    Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

  7. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...

  8. Hydrodynamic perspective on memory in time-dependent density-functional theory

    Science.gov (United States)

    Thiele, M.; Kümmel, S.

    2009-05-01

    The adiabatic approximation of time-dependent density-functional theory is studied in the context of nonlinear excitations of two-electron singlet systems. We compare the exact time evolution of these systems to the adiabatically exact one obtained from time-dependent Kohn-Sham calculations relying on the exact ground-state exchange-correlation potential. Thus, we can show under which conditions the adiabatic approximation breaks down and memory effects become important. The hydrodynamic formulation of quantum mechanics allows us to interpret these results and relate them to dissipative effects in the Kohn-Sham system. We show how the breakdown of the adiabatic approximation can be inferred from the rate of change of the ground-state noninteracting kinetic energy.

  9. Hydrodynamic perspective on memory in time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Thiele, M.; Kuemmel, S.

    2009-01-01

    The adiabatic approximation of time-dependent density-functional theory is studied in the context of nonlinear excitations of two-electron singlet systems. We compare the exact time evolution of these systems to the adiabatically exact one obtained from time-dependent Kohn-Sham calculations relying on the exact ground-state exchange-correlation potential. Thus, we can show under which conditions the adiabatic approximation breaks down and memory effects become important. The hydrodynamic formulation of quantum mechanics allows us to interpret these results and relate them to dissipative effects in the Kohn-Sham system. We show how the breakdown of the adiabatic approximation can be inferred from the rate of change of the ground-state noninteracting kinetic energy.

  10. All-electron density functional theory and time-dependent density functional theory with high-order finite elements

    OpenAIRE

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2009-01-01

    We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatmen...

  11. Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

    Energy Technology Data Exchange (ETDEWEB)

    Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

    2015-01-21

    We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.

  12. Remarks on time-dependent [current]-density functional theory for open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Aspuru-Guzik, Alán

    2013-08-14

    Time-dependent [current]-density functional theory for open quantum systems (OQS) has emerged as a formalism that can incorporate dissipative effects in the dynamics of many-body quantum systems. Here, we review and clarify some formal aspects of these theories that have been recently questioned in the literature. In particular, we provide theoretical support for the following conclusions: (1) contrary to what we and others had stated before, within the master equation framework, there is in fact a one-to-one mapping between vector potentials and current densities for fixed initial state, particle-particle interaction, and memory kernel; (2) regardless of the first conclusion, all of our recently suggested Kohn-Sham (KS) schemes to reproduce the current and particle densities of the original OQS, and in particular, the use of a KS closed driven system, remains formally valid; (3) the Lindblad master equation maintains the positivity of the density matrix regardless of the time-dependence of the Hamiltonian or the dissipation operators; (4) within the stochastic Schrödinger equation picture, a one-to-one mapping from stochastic vector potential to stochastic current density for individual trajectories has not been proven so far, except in the case where the vector potential is the same for every member of the ensemble, in which case, it reduces to the Lindblad master equation picture; (5) master equations may violate certain desired properties of the density matrix, such as positivity, but they remain as one of the most useful constructs to study OQS when the environment is not easily incorporated explicitly in the calculation. The conclusions support our previous work as formally rigorous, offer new insights into it, and provide a common ground to discuss related theories.

  13. Critique of the foundations of time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Schirmer, J.; Dreuw, A.

    2007-01-01

    The general expectation that, in principle, the time-dependent density-functional theory (TDDFT) is an exact formulation of the time evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous TDDFT foundation, resting on four theorems by Runge and Gross (RG) [Phys. Rev. Lett. 52, 997 (1984)], is invalid because undefined phase factors corrupt the RG action integral functionals. Our finding confirms much of a previous analysis by van Leeuwen [Int. J. Mod. Phys. B 15, 1969 (2001)]. To analyze the RG theorems and other aspects of TDDFT, an utmost simplification of the Kohn-Sham (KS) concept has been introduced, in which the ground-state density is obtained from a single KS equation for one spatial (spinless) orbital. The time-dependent (TD) form of this radical Kohn-Sham (rKS) scheme, which has the same validity status as the ordinary KS version, has proved to be a valuable tool for analysis. The rKS concept is used to clarify also the alternative nonvariational formulation of TD KS theory. We argue that it is just a formal theory, allowing one to reproduce but not predict the time development of the exact density of the interacting N-electron system. Besides the issue of the formal exactness of TDDFT, it is shown that both the static and time-dependent KS linear response equations neglect the particle-particle (p-p) and hole-hole (h-h) matrix elements of the perturbing operator. For a local (multiplicative) operator this does not lead to a loss of information due to a remarkable general property of local operators. Accordingly, no logical inconsistency arises with respect to DFT, because DFT requires any external potential to be local. For a general nonlocal operator the error resulting from the neglected matrix elements is of second order in the electronic repulsion

  14. Time-dependent density functional theory for open quantum systems with unitary propagation.

    Science.gov (United States)

    Yuen-Zhou, Joel; Tempel, David G; Rodríguez-Rosario, César A; Aspuru-Guzik, Alán

    2010-01-29

    We extend the Runge-Gross theorem for a very general class of open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) time-dependent density functional theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.

  15. Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

    Science.gov (United States)

    Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin

    2010-01-01

    With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.

  16. Time-dependent density functional theory with twist-averaged boundary conditions

    Science.gov (United States)

    Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.

    2016-05-01

    Background: Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. Purpose: The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes. Method: We use the 3D time-dependent density functional framework with the Skyrme energy density functional. The practical calculations are carried out for small- and large-amplitude electric dipole and quadrupole oscillations of 16O. We apply and compare three kinds of boundary conditions: periodic, absorbing, and twist-averaged. Results: Calculations employing absorbing boundary conditions (ABC) and TABC are superior to those based on periodic boundary conditions. For low-energy excitations, TABC and ABC variants yield very similar results. With only four twist phases per spatial direction in TABC, one obtains an excellent reduction of spurious fluctuations. In the nonlinear regime, one has to deal with evaporated particles. In TABC, the floating nucleon gas remains in the box; the amount of nucleons in the gas is found to be

  17. Time-Dependent Density Functional Theory for Open Systems and Its Applications.

    Science.gov (United States)

    Chen, Shuguang; Kwok, YanHo; Chen, GuanHua

    2018-02-20

    Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent

  18. Time-dependent current-density functional theory for generalized open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Rodríguez-Rosario, César; Aspuru-Guzik, Alán

    2009-06-14

    In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.

  19. Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.

    Science.gov (United States)

    Cui, Ganglong; Fang, Weihai; Yang, Weitao

    2010-01-14

    Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic degrees of freedom and has been used in ground state calculations. In atomic orbital (AO) representation, the sparsity of NOLMO is transferred to the coefficient matrix of molecular orbitals (MOs). Its novel use in TDDFT here leads to a very simple form of time propagation equations which can be solved with linear-scaling effort. We have tested the method for several long-chain saturated and conjugated molecular systems within the self-consistent charge density-functional tight-binding method (SCC-DFTB) and demonstrated its accuracy. This opens up pathways for TDDFT applications to large bio- and nano-systems.

  20. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    International Nuclear Information System (INIS)

    Appel, H.

    2007-05-01

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

  1. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  2. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  3. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  4. Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

    International Nuclear Information System (INIS)

    Helbig, N.; Fuks, J.I.; Tokatly, I.V.; Appel, H.; Gross, E.K.U.; Rubio, A.

    2011-01-01

    Graphical abstract: We solve a 1D N-electron system, with N small, by mapping it onto an N-dimensional one-electron problem. We compare the exact solutions to the results from adiabatic density and density matrix functionals for different physical situations. Highlights: ► Static and dynamical correlations. ► Memory dependence of exchange-correlation functionals in TDDFT. ► Linear and non-linear response. ► Laser-induced population control. - Abstract: To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D N-electron problem onto an N-dimensional single electron problem. We analyze the performance of the recently derived 1D local density approximation as well as the exact-exchange orbital functional for those systems. We show that the interaction with an external resonant laser field shows Rabi oscillations which are detuned due to the lack of memory in adiabatic approximations. To investigate situations where static correlations play a role, we consider the time-evolution of the natural occupation numbers associated to the reduced one-body density matrix. Those studies shed light on the non-locality and time-dependence of the exchange and correlation functionals in time-dependent density and density-matrix functional theories.

  5. Time-dependent probability density functions and information geometry in stochastic logistic and Gompertz models

    Science.gov (United States)

    Tenkès, Lucille-Marie; Hollerbach, Rainer; Kim, Eun-jin

    2017-12-01

    A probabilistic description is essential for understanding growth processes in non-stationary states. In this paper, we compute time-dependent probability density functions (PDFs) in order to investigate stochastic logistic and Gompertz models, which are two of the most popular growth models. We consider different types of short-correlated multiplicative and additive noise sources and compare the time-dependent PDFs in the two models, elucidating the effects of the additive and multiplicative noises on the form of PDFs. We demonstrate an interesting transition from a unimodal to a bimodal PDF as the multiplicative noise increases for a fixed value of the additive noise. A much weaker (leaky) attractor in the Gompertz model leads to a significant (singular) growth of the population of a very small size. We point out the limitation of using stationary PDFs, mean value and variance in understanding statistical properties of the growth in non-stationary states, highlighting the importance of time-dependent PDFs. We further compare these two models from the perspective of information change that occurs during the growth process. Specifically, we define an infinitesimal distance at any time by comparing two PDFs at times infinitesimally apart and sum these distances in time. The total distance along the trajectory quantifies the total number of different states that the system undergoes in time, and is called the information length. We show that the time-evolution of the two models become more similar when measured in units of the information length and point out the merit of using the information length in unifying and understanding the dynamic evolution of different growth processes.

  6. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

    Science.gov (United States)

    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  7. 2007 Time_Dependent Density-Functional Therory (July 15-20, 2007 Colby College, Maine)

    Energy Technology Data Exchange (ETDEWEB)

    Ullrich Carsten

    2008-09-19

    Time-dependent density-functional theory (TDDFT) provides an efficient, elegant, and formally exact way of describing the dynamics of interacting many-body quantum systems, circumventing the need for solving the full time-dependent Schroedinger equation. In the 20 years since it was first rigorously established in 1984, the field of TDDFT has made rapid and significant advances both formally as well as in terms of successful applications in chemistry, physics and materials science. Today, TDDFT has become the method of choice for calculating excitation energies of complex molecules, and is becoming increasingly popular for describing optical and spectroscopic properties of a variety of materials such as bulk solids, clusters and nanostructures. Other growing areas of applications of TDDFT are nonlinear dynamics of strongly excited electronic systems and molecular electronics. The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. The conference will bring together experts with a diverse background in chemistry, physics, and materials science.

  8. Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L

    2012-06-13

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  9. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

    2012-06-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  10. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    International Nuclear Information System (INIS)

    Andrade, Xavier; Aspuru-Guzik, Alán; Alberdi-Rodriguez, Joseba; Rubio, Angel; Strubbe, David A; Louie, Steven G; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Marques, Miguel A L

    2012-01-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures. (topical review)

  11. Self-consistent RPA and the time-dependent density matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

    2016-10-15

    The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

  12. Time-dependent density-functional theory in the projector augmented-wave method

    DEFF Research Database (Denmark)

    Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri

    2008-01-01

    We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we fo...... surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method....... found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential...

  13. Wavelet-based linear-response time-dependent density-functional theory

    Science.gov (United States)

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.; Philouze, Christian; Balakirev, Maxim Y.

    2012-06-01

    Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  14. Iterative diagonalization of non-Hermitian eigenproblems in time-dependent density-functional and many-body perturbation theory

    Science.gov (United States)

    Bai, Zhaojun; Rocca, Dario; Li, Ren-Cang; Galli, Giulia

    2012-02-01

    We present a technique for the iterative diagonalization of random-phase approximation (RPA) matrices, which are encountered in the framework of time-dependent density-functional theory (TDDFT) and in the solution of the Bethe-Salpeter equation (BSE) [1]. The non-Hermitian character of these matrices does not permit a straightforward application of standard iterative techniques used, i.e., for the diagonalization of ground state Hamiltonians. We first introduce a new block variational principle for RPA matrices. We then develop an algorithm for the simultaneous calculation of multiple eigenvalues and eigenvectors, with convergence and stability properties similar to techniques used to iteratively diagonalize Hermitian matrices. The algorithm is validated by computing multiple low-lying excitation energies of molecules at both the TDDFT and BSE level.[4pt] [1] D. Rocca, Z. Bai, R.-C. Li, and G. Galli, submitted to J. Chem. Phys.

  15. Time-dependent density functional theory of open quantum systems in the linear-response regime.

    Science.gov (United States)

    Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2011-02-21

    Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

  16. Two-electron Rabi oscillations in real-time time-dependent density-functional theory.

    Science.gov (United States)

    Habenicht, Bradley F; Tani, Noriyuki P; Provorse, Makenzie R; Isborn, Christine M

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S0 state and the doubly-excited S2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

  17. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-01-01

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

  18. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...

  19. Wavelet-based linear-response time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.

    2012-01-01

    Highlights: ► We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ► We have compared the results against all-electron Gaussian-type program. ► Orbital energies converges significantly faster for BigDFT than for DEMON2K. ► We report the X-ray crystal structure of the small organic molecule flugi6. ► Measured and calculated absorption spectrum of flugi6 is also reported. - Abstract: Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N 2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  20. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

    Science.gov (United States)

    Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen

    2011-10-13

    Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

  1. Time-dependent density functional methods for Raman spectra in open-shell systems.

    Science.gov (United States)

    Aquino, Fredy W; Schatz, George C

    2014-01-16

    We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra.

  2. Time dependentdensity functional theory characterization of organic dyes for dye-sensitized solar cells

    KAUST Repository

    Hilal, Rifaat

    2017-06-19

    We aim at providing better insight into the parameters that govern the intramolecular charge transfer (ICT) and photo-injection processes in dyes for dye-sensitised solar cells (DSSC). Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are utilized to study the geometry, electronic structure, electrostatic potential (ESP) and absorption spectrum, for a representative donor-π bridge-acceptor (D–π–A) dye for DSSC. The coplanar geometry of the dye (D1) facilitates strong conjugation and considerable delocalization originating the π CT interaction from donor to acceptor orbitals and the hyper-conjugative interactions involving Rydberg states. A model simulating the adsorption of the dye on the TiO surface is utilized to estimate binding energies. The effect of fluorine substituents in the π-spacer on the quantum efficiency of DSSCs was investigated. Gibb’s free energy values, redox potentials, excited state lifetime, non-linear optical properties (NLO) and driving forces for D1 and its fluorinated derivatives were computed.

  3. Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Vecharynski, Eugene [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Brabec, Jiri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Govind, Niranjan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2017-12-01

    We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

  4. Bayesian techniques for fatigue life prediction and for inference in linear time dependent PDEs

    KAUST Repository

    Scavino, Marco

    2016-01-08

    In this talk we introduce first the main characteristics of a systematic statistical approach to model calibration, model selection and model ranking when stress-life data are drawn from a collection of records of fatigue experiments. Focusing on Bayesian prediction assessment, we consider fatigue-limit models and random fatigue-limit models under different a priori assumptions. In the second part of the talk, we present a hierarchical Bayesian technique for the inference of the coefficients of time dependent linear PDEs, under the assumption that noisy measurements are available in both the interior of a domain of interest and from boundary conditions. We present a computational technique based on the marginalization of the contribution of the boundary parameters and apply it to inverse heat conduction problems.

  5. Complex time dependent wave packet technique for thermal equilibrium systems - Electronic spectra

    Science.gov (United States)

    Reimers, J. R.; Wilson, K. R.; Heller, E. J.

    1983-01-01

    A time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra. The thawed Gaussian approximation to quantum wave packet dynamics combined with evaluation of the density matrix operator by imaginary time propagation is shown to give exact electronic spectra for harmonic potentials and excellent results for both a Morse potential and for the band contours of the three transitions of the visible electronic absorption spectrum of the iodine molecule. The method, in principle, can be extended to many atoms (e.g., condensed phases) and to other properties (e.g., infrared and Raman spectra and thermodynamic variables).

  6. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Romaniello, P; de Boeij, PL

    2005-01-01

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the

  7. Bivariate spline solution of time dependent nonlinear PDE for a population density over irregular domains.

    Science.gov (United States)

    Gutierrez, Juan B; Lai, Ming-Jun; Slavov, George

    2015-12-01

    We study a time dependent partial differential equation (PDE) which arises from classic models in ecology involving logistic growth with Allee effect by introducing a discrete weak solution. Existence, uniqueness and stability of the discrete weak solutions are discussed. We use bivariate splines to approximate the discrete weak solution of the nonlinear PDE. A computational algorithm is designed to solve this PDE. A convergence analysis of the algorithm is presented. We present some simulations of population development over some irregular domains. Finally, we discuss applications in epidemiology and other ecological problems. Copyright © 2015 Elsevier Inc. All rights reserved.

  8. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

    Science.gov (United States)

    Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

    2016-09-07

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  9. Truncation scheme of time-dependent density-matrix approach II

    Energy Technology Data Exchange (ETDEWEB)

    Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)

    2017-09-15

    A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)

  10. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  11. Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

    Science.gov (United States)

    Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

    2017-06-13

    We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

  12. Time-dependent density functional theory for nonlinear properties of open-shell systems.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Jha, Prakash Chandra; Oprea, Corneliu I; Vahtras, Olav; Agren, Hans

    2007-09-21

    This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.

  13. Visualizing the mechanism that determines the critical current density in polycrystalline superconductors using time-dependent Ginzburg-Landau theory.

    OpenAIRE

    Carty, G. J.; Hampshire, D. P.

    2008-01-01

    In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons alon...

  14. Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

    Science.gov (United States)

    Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

  15. Time dependent human hip joint lubrication for periodic motion with stochastic asymmetric density function.

    Science.gov (United States)

    Wierzcholski, Krzysztof

    2014-01-01

    The present paper is concerned with the calculation of the human hip joint parameters for periodic, stochastic unsteady, motion with asymmetric probability density function for gap height. The asymmetric density function indicates that the stochastic probabilities of gap height decreasing are different in comparison with the probabilities of the gap height increasing. The models of asymmetric density functions are considered on the grounds of experimental observations. Some methods are proposed for calculation of pressure distributions and load carrying capacities for unsteady stochastic conditions in a super thin layer of biological synovial fluid inside the slide biobearing gap limited by a spherical bone acetabulum. Numerical calculations are performed in Mathcad 12 Professional Program, by using the method of finite differences. This method assures stability of numerical solutions of partial differential equations and gives proper values of pressure and load carrying capacity forces occurring in human hip joints.

  16. Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation.

    Science.gov (United States)

    Tempel, David G; Aspuru-Guzik, Alán

    2012-01-01

    We prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantum computations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, we also demonstrate that TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions. This establishes the foundations of TDDFT for quantum computation and opens the possibility of developing density functionals for use in quantum algorithms.

  17. Numerical implementation of time-dependent density functional theory for extended systems in extreme environments

    Energy Technology Data Exchange (ETDEWEB)

    Baczewski, Andrew David; Shulenburger, Luke; Desjarlais, Michael Paul; Magyar, Rudolph J.

    2014-02-01

    In recent years, DFT-MD has been shown to be a useful computational tool for exploring the properties of WDM. These calculations achieve excellent agreement with shock compression experiments, which probe the thermodynamic parameters of the Hugoniot state. New X-ray Thomson Scattering diagnostics promise to deliver independent measurements of electronic density and temperature, as well as structural information in shocked systems. However, they require the development of new levels of theory for computing the associated observables within a DFT framework. The experimentally observable x-ray scattering cross section is related to the electronic density-density response function, which is obtainable using TDDFT - a formally exact extension of conventional DFT that describes electron dynamics and excited states. In order to develop a capability for modeling XRTS data and, more generally, to establish a predictive capability for rst principles simulations of matter in extreme conditions, real-time TDDFT with Ehrenfest dynamics has been implemented in an existing PAW code for DFT-MD calculations. The purpose of this report is to record implementation details and benchmarks as the project advances from software development to delivering novel scienti c results. Results range from tests that establish the accuracy, e ciency, and scalability of our implementation, to calculations that are veri ed against accepted results in the literature. Aside from the primary XRTS goal, we identify other more general areas where this new capability will be useful, including stopping power calculations and electron-ion equilibration.

  18. Quantum electrodynamical time-dependent density-functional theory for many-electron systems on a lattice

    Science.gov (United States)

    Farzanehpour, M.; Tokatly, I. V.

    2014-11-01

    We present a rigorous formulation of the time-dependent density-functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v representable.

  19. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

    Science.gov (United States)

    Romaniello, P; de Boeij, P L

    2005-04-22

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

  20. He 2++ molecular ion in a strong time-dependent magnetic field: a current-density functional study.

    Science.gov (United States)

    Vikas

    2011-08-01

    The He 2++ molecular ion exposed to a strong ultrashort time-dependent (TD) magnetic field of the order of 10(9) G is investigated through a quantum fluid dynamics (QFD) and current-density functional theory (CDFT) based approach using vector exchange-correlation (XC) potential and energy density functional that depend not only on the electronic charge-density but also on the current density. The TD-QFD-CDFT computations are performed in a parallel internuclear-axis and magnetic field-axis configuration at the field-free equilibrium internuclear separation R = 1.3 au with the field-strength varying between 0 and 10(11) G. The TD behavior of the exchange- and correlation energy of the He 2++ is analyzed and compared with that obtained using a [B-TD-QFD-density functional theory (DFT)] approach based on the conventional TD-DFT under similar computational constraints but using only scalar XC potential and energy density functional dependent on the electronic charge-density alone. The CDFT based approach yields TD exchange- and correlation energy and TD electronic charge-density significantly different from that obtained using the conventional TD-DFT based approach, particularly, at typical magnetic field strengths and during a typical time period of the TD field. This peculiar behavior of the CDFT-based approach is traced to the TD current-density dependent vector XC potential, which can induce nonadiabatic effects causing retardation of the oscillating electronic charge density. Such dissipative electron dynamics of the He 2++ molecular ion is elucidated by treating electronic charge density as an electron-"fluid" in the terminology of QFD. Copyright © 2011 Wiley Periodicals, Inc.

  1. Visualizing the mechanism that determines the critical current density in polycrystalline superconductors using time-dependent Ginzburg-Landau theory

    Science.gov (United States)

    Carty, George J.; Hampshire, Damian P.

    2008-05-01

    In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons along grain boundaries that cause dissipation. Calculated values of JC are consistent with experimental data.

  2. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing

    2011-04-07

    The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.

  3. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lopata, Kenneth A.; Govind, Niranjan

    2013-11-12

    We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range 0 to 50 eV. The absorbing potential removes spurious high energy finite basis artifacts, yielding correct bound to bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.

  4. Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

    Science.gov (United States)

    Covington, Cody; Hartig, Kara; Russakoff, Arthur; Kulpins, Ryan; Varga, Kálmán

    2017-05-01

    Time-dependent density-functional theory was employed to study the effects of proton and α -particle radiation on uracil and adenine. This method has the advantage of treating nuclear motion and electronic motion simultaneously, allowing for the study of electronic excitation, charge transfer, ionization, and nuclear motion. Particle energies were surveyed in the range of 15-500 keV for protons and 100-2000 keV for α particles in conjunction with impact points both on and off carbon bonds in order to investigate the electron and nuclear dynamics of irradiated molecules and the form and quantity of transferred energy. The stopping power, energy transferred, and ionization were found, and the relationship between incident particle energy and electron density of the target molecule was characterized for proton and α -particle radiation incident on adenine and uracil.

  5. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

    Science.gov (United States)

    Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

    2017-07-14

    We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

  6. BAYESIAN TECHNIQUES FOR COMPARING TIME-DEPENDENT GRMHD SIMULATIONS TO VARIABLE EVENT HORIZON TELESCOPE OBSERVATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Junhan; Marrone, Daniel P.; Chan, Chi-Kwan; Medeiros, Lia; Özel, Feryal; Psaltis, Dimitrios, E-mail: junhankim@email.arizona.edu [Department of Astronomy and Steward Observatory, University of Arizona, 933 N. Cherry Avenue, Tucson, AZ 85721 (United States)

    2016-12-01

    The Event Horizon Telescope (EHT) is a millimeter-wavelength, very-long-baseline interferometry (VLBI) experiment that is capable of observing black holes with horizon-scale resolution. Early observations have revealed variable horizon-scale emission in the Galactic Center black hole, Sagittarius A* (Sgr A*). Comparing such observations to time-dependent general relativistic magnetohydrodynamic (GRMHD) simulations requires statistical tools that explicitly consider the variability in both the data and the models. We develop here a Bayesian method to compare time-resolved simulation images to variable VLBI data, in order to infer model parameters and perform model comparisons. We use mock EHT data based on GRMHD simulations to explore the robustness of this Bayesian method and contrast it to approaches that do not consider the effects of variability. We find that time-independent models lead to offset values of the inferred parameters with artificially reduced uncertainties. Moreover, neglecting the variability in the data and the models often leads to erroneous model selections. We finally apply our method to the early EHT data on Sgr A*.

  7. Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Muhammad Mus-’ab Anas

    2015-01-01

    Full Text Available This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT. In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used. The experimental results for SiH4 and Si5H12 showed good agreement with other earlier calculations and experimental data. Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm. It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm structure, it shows bulk-like behavior with continuous plateau with noticeable peak. This paper also studied the absorption coefficient of silicon quantum dots as a function of their size. Precisely, the dependence of dot size on the absorption threshold is elucidated. It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.

  8. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

    Science.gov (United States)

    Xu, Wenhua; Ma, Jianyi; Peng, Daoling; Zou, Wenli; Liu, Wenjian; Staemmler, Volker

    2009-02-01

    The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted.

  9. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

    International Nuclear Information System (INIS)

    Xu Wenhua; Ma Jianyi; Peng Daoling; Zou Wenli; Liu Wenjian; Staemmler, Volker

    2009-01-01

    The perrhenate anion, ReO 4 - , is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3 T 1 and 3 T 2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted

  10. Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions.

    Science.gov (United States)

    Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

    2015-04-14

    Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

  11. Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids.

    Science.gov (United States)

    Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

    2016-11-28

    Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

  12. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

    Science.gov (United States)

    Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc

    2011-10-01

    Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.

  13. Density Functional Theoretical and Time-dependent Density Functional Theoretical Study on Thiophene.Benzothiadiazole-based Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Wo, Han Young; Uddin, Mohammad Afsar; Hwang, Sungu Hwang [Pusan National University, Busan (Korea, Republic of)

    2015-01-15

    In order to improve the performance of the photovoltaic cell, much effort has been dedicated in terms of the design of new materials, device architectures, and processing techniques. In the design of new molecular structure of the repeat unit, electronic properties such as the highest occupied molecular orbital (HOMO) level and bandgap are important because they are related to the efficiency of the photovoltaic cell. A quantitative prediction of these electronic properties prior to the actual synthesis would be of great help by minimizing the effort of trial-and-error synthesis. Recently, we reported the molecular design and photovoltaic property relationships of low bandgap polymer based on a thiophene (T).benzothiadiazole (BT) alternating structure. DFT and TD-DFT calculations were applied to six different T.BT units. Torsional profile studies showed that the presence of the alkoxy linkage provides ring coplanarity, which leads to good π-π packing between two chains. Quantitative studies on the HOMO and bandgap of the polymers show excellent correlation between the experimental results and the DFT calculations.

  14. Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

    2014-12-14

    “Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.

  15. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

    Science.gov (United States)

    Liu, Jie; Liang, WanZhen

    2011-07-07

    We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values.

  16. Stochastic Finite Element Technique for Stochastic One-Dimension Time-Dependent Differential Equations with Random Coefficients

    Directory of Open Access Journals (Sweden)

    M. M. Saleh

    2007-01-01

    Full Text Available The stochastic finite element method (SFEM is employed for solving stochastic one-dimension time-dependent differential equations with random coefficients. SFEM is used to have a fixed form of linear algebraic equations for polynomial chaos coefficients of the solution process. Four fixed forms are obtained in the cases of stochastic heat equation with stochastic heat capacity or heat conductivity coefficients and stochastic wave equation with stochastic mass density or elastic modulus coefficients. The relation between the exact deterministic solution and the mean of solution process is numerically studied.

  17. Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study (Postprint)

    National Research Council Canada - National Science Library

    Pachter, Ruth; Nguyen, Kiet A; Day, Paul N

    2007-01-01

    We report one- and two-photon absorption excitation energies and cross sections for a series of 7-aminocoumarins using time-dependent density functional theory with various basis sets and functionals...

  18. Scattering of a proton with the Li{sub 4} cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)

    2012-05-03

    Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.

  19. A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes

    International Nuclear Information System (INIS)

    Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

    2013-01-01

    We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ΔSCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ∼ 40% for benzene to ∼ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. - Highlights: • We evaluate the effect of triisopropylsilylethynyl (TIPS)-substitution on acenes. • We compared the fundamental gap and the optical absorption as a function of size. • We found a general gap reduction following TIPS functionalization. • The gap reduction decreases at increasing size, from 40% for n = 1 to 16% for n = 5. • The onset of absorption is red-shifted as compared to TIPS precursors

  20. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa

    2017-08-31

    The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

  1. Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

    Science.gov (United States)

    Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

    2018-01-18

    The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

  2. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

    Science.gov (United States)

    Chiba, Mahito; Tsuneda, Takao; Hirao, Kimihiko

    2006-04-14

    An analytical excitation energy gradient of long-range corrected time-dependent density functional theory (LC-TDDFT) is presented. This is based on a previous analytical TDDFT gradient formalism, which avoids solving the coupled-perturbed Kohn-Sham equation for each nuclear degree of freedom. In LC-TDDFT, exchange interactions are evaluated by combining the short-range part of a DFT exchange functional with the long-range part of the Hartree-Fock exchange integral. This LC-TDDFT gradient was first examined by calculating the excited state geometries and adiabatic excitation energies of small typical molecules and a small protonated Schiff base. As a result, we found that long-range interactions play a significant role even in valence excited states of small systems. This analytical LC-TDDFT gradient was also applied to the investigations of small twisted intramolecular charge transfer (TICT) systems. By comparing with calculated ab initio multireference perturbation theory and experimental results, we found that LC-TDDFT gave much more accurate absorption and fluorescence energies of these systems than those of conventional TDDFTs using pure and hybrid functionals. For optimized excited state geometries, LC-TDDFT provided fairly different twisting and wagging angles of these small TICT systems in comparison with conventional TDDFT results.

  3. Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra

    Science.gov (United States)

    Walkenhorst, Jessica; De Giovannini, Umberto; Castro, Alberto; Rubio, Angel

    2016-05-01

    Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non-equilibrium response function in this context, aided by one simple numerical model of the hydrogen atom. Then, we proceed to investigate the feasibility of using time-dependent density-functional theory as a means to implement, theoretically, this absorption-optimization idea, for more complex atoms or molecules. We conclude that the proposed idea could in principle be brought to the laboratory: tailored pump pulses can excite systems into light-absorbing states. However, we also highlight the severe numerical and theoretical difficulties posed by the problem: large-scale non-equilibrium quantum dynamics are cumbersome, even with TDDFT, and the shortcomings of state-of-the-art TDDFT functionals may still be serious for these out-of-equilibrium situations.

  4. Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Kulesza, Alexander Jan; Titov, Evgenii; Daly, Steven; Włodarczyk, Radosław; Megow, Jörg; Saalfrank, Peter; Choi, Chang Min; MacAleese, Luke; Antoine, Rodolphe; Dugourd, Philippe

    2016-10-05

    Action spectroscopy has emerged as an analytical tool to probe excited states in the gas phase. Although comparison of gas-phase absorption properties with quantum-chemical calculations is, in principle, straightforward, popular methods often fail to describe many molecules of interest-such as xanthene analogues. We, therefore, face their nano- and picosecond laser-induced photofragmentation with excited-state computations by using the CC2 method and time-dependent density functional theory (TDDFT). Whereas the extracted absorption maxima agree with CC2 predictions, the TDDFT excitation energies are blueshifted. Lowering the amount of Hartree-Fock exchange in the DFT functional can reduce this shift but at the cost of changing the nature of the excited state. Additional bandwidth observed in the photofragmentation spectra is rationalized in terms of multiphoton processes. Observed fragmentation from higher-lying excited states conforms to intense excited-to-excited state transitions calculated with CC2. The CC2 method is thus suitable for the comparison with photofragmentation in xanthene analogues. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Particle Transfer Reactions with the Time-Dependent Hartree-Fock Theory Using a Particle Number Projection Technique

    International Nuclear Information System (INIS)

    Simenel, Cedric

    2010-01-01

    A particle-number projection technique is used to calculate transfer probabilities in the 16 O+ 208 Pb reaction below the fusion barrier. The time evolution of the many-body wave function is obtained with the time-dependent Hartree-Fock (TDHF) mean-field theory. The agreement with experimental data for the sum of the proton-transfer channels is good, considering that TDHF has no parameter adjusted on the reaction mechanism. Some perspectives for extensions beyond TDHF to include cluster transfers are discussed.

  6. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

    Energy Technology Data Exchange (ETDEWEB)

    Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)

    2014-04-28

    This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

  7. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

    Science.gov (United States)

    Morzan, Uriel N.; Ramírez, Francisco F.; Oviedo, M. Belén; Sánchez, Cristián G.; Scherlis, Damián A.; Lebrero, Mariano C. González

    2014-04-01

    This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

  8. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2011-11-21

    The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.

  9. Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

    Science.gov (United States)

    Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

    2017-11-01

    One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

  10. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

    Science.gov (United States)

    Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

    2014-06-28

    S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

  11. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2010-08-14

    The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin

  12. Time-dependent transport phenomena

    OpenAIRE

    Stefanucci, Gianluca; Kurth, S.; Gross, E. K. U.; Rubio, Angel

    2007-01-01

    This chapter describes the ab initio theory of quantum transport. The Cini scheme can be combined with time-dependent density functional theory (TDDFT). In this theory, the time-dependent density of an interacting system moving in an external, time-dependent local potential can be calculated via a fictitious system of non-interacting electrons moving in a local, effective, and time-dependent potential. Therefore this theory is well suited for the treatment of non-equilibrium transport problem...

  13. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

    Science.gov (United States)

    Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

    2016-11-25

    The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

  14. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT and Time-Dependent Density Functional Theory (TD-DFT Study

    Directory of Open Access Journals (Sweden)

    Guo-Jun Kang

    2016-11-01

    Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.

  15. Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian Sommer

    2014-01-01

    We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence of the correl......We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...... and solids. We also consider examples of barrier heights in chemical reactions, molecular adsorption, and graphene interacting with metal surfaces, which are three examples where the RPA has been successful. In these cases, the renormalized kernel provides results that are of equal quality or even slightly...

  16. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA

    2017-01-01

    Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

  17. SVD-Based Technique for Interference Cancellation and Noise Reduction in NMR Measurement of Time-Dependent Magnetic Fields

    Directory of Open Access Journals (Sweden)

    Wenjun Chen

    2016-03-01

    Full Text Available A nuclear magnetic resonance (NMR experiment for measurement of time-dependent magnetic fields was introduced. To improve the signal-to-interference-plus-noise ratio (SINR of NMR data, a new method for interference cancellation and noise reduction (ICNR based on singular value decomposition (SVD was proposed. The singular values corresponding to the radio frequency interference (RFI signal were identified in terms of the correlation between the FID data and the reference data, and then the RFI and noise were suppressed by setting the corresponding singular values to zero. The validity of the algorithm was verified by processing the measured NMR data. The results indicated that, this method has a significantly suppression of RFI and random noise, and can well preserve the FID signal. At present, the major limitation of the proposed SVD-based ICNR technique is that the threshold value for interference cancellation needs to be manually selected. Finally, the inversion waveform of the applied alternating magnetic field was given by fitting the processed experimental data.

  18. SVD-Based Technique for Interference Cancellation and Noise Reduction in NMR Measurement of Time-Dependent Magnetic Fields.

    Science.gov (United States)

    Chen, Wenjun; Ma, Hong; Yu, De; Zhang, Hua

    2016-03-04

    A nuclear magnetic resonance (NMR) experiment for measurement of time-dependent magnetic fields was introduced. To improve the signal-to-interference-plus-noise ratio (SINR) of NMR data, a new method for interference cancellation and noise reduction (ICNR) based on singular value decomposition (SVD) was proposed. The singular values corresponding to the radio frequency interference (RFI) signal were identified in terms of the correlation between the FID data and the reference data, and then the RFI and noise were suppressed by setting the corresponding singular values to zero. The validity of the algorithm was verified by processing the measured NMR data. The results indicated that, this method has a significantly suppression of RFI and random noise, and can well preserve the FID signal. At present, the major limitation of the proposed SVD-based ICNR technique is that the threshold value for interference cancellation needs to be manually selected. Finally, the inversion waveform of the applied alternating magnetic field was given by fitting the processed experimental data.

  19. Time dependence of ICD

    Science.gov (United States)

    Dorner, Reinhard

    2014-05-01

    We will discuss experimental studies of ICD in van der Vaals dimers of rare gas atoms and small molecules using the COLTRIMS technique. The talk will cover ICD after resonant Auger excitation (Nature 505, 664 (2014)) and two studies unveiling the time dependence of ICD in the energy (PRL 111, 233004 (2013)) and in the time domain (PRL 111, 093401 (2013)). A new technique to make ultrafast movies without the use of short pulses will be discussed.

  20. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  1. Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI

    DEFF Research Database (Denmark)

    Nunes, Daniel; Cruz, Tomás L; Jespersen, Sune N

    2017-01-01

    Abstract White Matter (WM) microstructures, such as axonal density and average diameter, are crucial to the normal function of the Central Nervous System (CNS) as they are closely related with axonal conduction velocities. Conversely, disruptions of these microstructural features may result......, the axonal density can be extracted. We then experimentally demonstrate that maps derived from MGE acquired at 16.4 T in ex-vivo spinal cords, where the different tracts characterized by different microstructures are clearly contrasted in parametric maps extracted by fitting the MGE decay to the model. When...

  2. Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system

    Science.gov (United States)

    Tempel, David G.; Aspuru-Guzik, Alán

    2011-11-01

    The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum systems time-dependent density functional theory (OQS-TDDFT) within the master equation approach were established. It was proven that the exact time-dependent density of a many-electron open quantum system evolving under a master equation can be reproduced with a closed (unitarily evolving) and non-interacting Kohn-Sham system. This potentially offers a great advantage over previous approaches to OQS-TDDFT, since with suitable functionals one could obtain the dissipative open-systems dynamics by simply propagating a set of Kohn-Sham orbitals as in usual TDDFT. However, the properties and exact conditions of such open-systems functionals are largely unknown. In the present article, we examine a simple and exactly-solvable model open quantum system: one electron in a harmonic well evolving under the Lindblad master equation. We examine two different representitive limits of the Lindblad equation (relaxation and pure dephasing) and are able to deduce a number of properties of the exact OQS-TDDFT functional. Challenges associated with developing approximate functionals for many-electron open quantum systems are also discussed.

  3. Spectroscopic and time-dependent density functional theory investigation of the photophysical properties of zearalenone and its analogs

    Science.gov (United States)

    Structures of the mycotoxin zearalenone and its analogs were investigated using density functional theory methods to gain insight into the ground state and excited state properties related to detection. Zearalenone is an estrogenic mycotoxin that can occur in agricultural commodities, and ultraviole...

  4. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation...

  5. Pattern recognition techniques and neo-deterministic seismic hazard: Time dependent scenarios for North-Eastern Italy

    International Nuclear Information System (INIS)

    Peresan, A.; Vaccari, F.; Panza, G.F.; Zuccolo, E.; Gorshkov, A.

    2009-05-01

    An integrated neo-deterministic approach to seismic hazard assessment has been developed that combines different pattern recognition techniques, designed for the space-time identification of strong earthquakes, with algorithms for the realistic modeling of seismic ground motion. The integrated approach allows for a time dependent definition of the seismic input, through the routine updating of earthquake predictions. The scenarios of expected ground motion, associated with the alarmed areas, are defined by means of full waveform modeling. A set of neo-deterministic scenarios of ground motion is defined at regional and local scale, thus providing a prioritization tool for timely prevention and mitigation actions. Constraints about the space and time of occurrence of the impending strong earthquakes are provided by three formally defined and globally tested algorithms, which have been developed according to a pattern recognition scheme. Two algorithms, namely CN and M8, are routinely used for intermediate-term middle-range earthquake predictions, while a third algorithm allows for the identification of the areas prone to large events. These independent procedures have been combined to better constrain the alarmed area. The pattern recognition of earthquake-prone areas does not belong to the family of earthquake prediction algorithms since it does not provide any information about the time of occurrence of the expected earthquakes. Nevertheless, it can be considered as the term-less zero-approximation, which restrains the alerted areas (e.g. defined by CN or M8) to the more precise location of large events. Italy is the only region of moderate seismic activity where the two different prediction algorithms CN and M8S (i.e. a spatially stabilized variant of M8) are applied simultaneously and a real-time test of predictions, for earthquakes with magnitude larger than 5.4, is ongoing since 2003. The application of the CN to the Adriatic region (s.l.), which is relevant

  6. A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs.

    Science.gov (United States)

    Ji, Min; Hao, Ce; Wang, Dandan; Li, Hongjiang; Qiu, Jieshan

    2013-03-14

    We have investigated a new silver-based luminescent metal-organic framework (MOF) using density functional theory and time-dependent density functional theory methods. We theoretically demonstrated that the H...O hydrogen bond is strengthened and the Ag-O coordination bond is shortened significantly due to strengthening of the hydrogen bond in the S(1) state. When the hydrogen bond is formed, the mechanism of luminescence changes from a ligand-to-metal charge transfer (LMCT) coupled with intraligand charge transfer (LLCT) to LMCT, and the luminescence is found to be enhanced.

  7. Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

    Science.gov (United States)

    Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

    2011-06-01

    The dielectric properties of elastin were investigated at different levels of hydration and specifically at the limit of freezable water apparition. The quantification of freezable water was performed by Differential Scanning Calorimetry (DSC). Two dielectric techniques were used to explore the dipolar relaxations of hydrated elastin: dynamic dielectric spectroscopy (DDS), performed isothermally with the frequency varying from 10 -2 to 3 · 10 6 Hz, and the technique of thermally stimulated depolarization currents (TSDC), an isochronal spectrometry running at variable temperature, analogous to a low frequency spectroscopy (10 -3-10 -2 Hz). A complex relaxation map was evidenced by the two techniques. Assignments for the different processes can be proposed by the combination of DDS and TSDC experiments and the determination of the activation parameters of the relaxation times. As already observed for globular proteins, the concept of "solvent-slaved" protein motions is checked for the fibrillar hydrated elastin.

  8. Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

    Science.gov (United States)

    Head-Marsden, Kade; Mazziotti, David A

    2015-02-07

    For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

  9. Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

    Science.gov (United States)

    Habershon, Scott

    2013-09-14

    We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.

  10. Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

    Science.gov (United States)

    Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

    2015-12-15

    The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

  11. Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

    Science.gov (United States)

    Mosquera, Martín A.

    2017-10-01

    Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

  12. Quasi-Low-Dimensional Electron Gas with One Populated Band as a Testing Ground for Time-Dependent Density-Functional Theory of Mesoscopic Systems

    Science.gov (United States)

    Nazarov, Vladimir U.

    2017-06-01

    We find an exact analytical solution to the exchange-only time-dependent density-functional theory (TDDFT) problem for a significant class of quasi-low-dimensional (QLD) materials: QLD electron gas with only one band filled in the direction perpendicular to the layer or wire. The theory yields the TD exchange potential as an explicit nonlocal operator of the TD spin density. The dressed interband (image states) excitation spectra of quasi-two-dimensional electron gas are obtained, while the comparison with the Kohn-Sham transitions provides insights into the qualitative and quantitative role of the many-body interactions. Important cancellations between the Hartree fH and the exchange fx kernels of TDDFT are found in the low-density regime, elucidating the interrelations between the Kohn-Sham and the many-body dynamics in mesoscopic systems.

  13. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    Science.gov (United States)

    Vikas, Hash(0x125f4490)

    2011-02-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field ( B) of strength up to 1011 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schrödinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >109 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >109 G, the conventional TD-DFT based approach differs "dynamically" from the CDFT based approach under similar computational constraints.

  14. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    International Nuclear Information System (INIS)

    Vikas

    2011-01-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10 11 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10 9 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10 9 G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

  15. Integrated Logistics Support Analysis of the International Space Station Alpha, Background and Summary of Mathematical Modeling and Failure Density Distributions Pertaining to Maintenance Time Dependent Parameters

    Science.gov (United States)

    Sepehry-Fard, F.; Coulthard, Maurice H.

    1995-01-01

    The process of predicting the values of maintenance time dependent variable parameters such as mean time between failures (MTBF) over time must be one that will not in turn introduce uncontrolled deviation in the results of the ILS analysis such as life cycle costs, spares calculation, etc. A minor deviation in the values of the maintenance time dependent variable parameters such as MTBF over time will have a significant impact on the logistics resources demands, International Space Station availability and maintenance support costs. There are two types of parameters in the logistics and maintenance world: a. Fixed; b. Variable Fixed parameters, such as cost per man hour, are relatively easy to predict and forecast. These parameters normally follow a linear path and they do not change randomly. However, the variable parameters subject to the study in this report such as MTBF do not follow a linear path and they normally fall within the distribution curves which are discussed in this publication. The very challenging task then becomes the utilization of statistical techniques to accurately forecast the future non-linear time dependent variable arisings and events with a high confidence level. This, in turn, shall translate in tremendous cost savings and improved availability all around.

  16. Time dependence of the field energy densities surrounding sources: Application to scalar mesons near point sources and to electromagnetic fields near molecules

    International Nuclear Information System (INIS)

    Persico, F.; Power, E.A.

    1987-01-01

    The time dependence of the dressing-undressing process, i.e., the acquiring or losing by a source of a boson field intensity and hence of a field energy density in its neighborhood, is considered by examining some simple soluble models. First, the loss of the virtual field is followed in time when a point source is suddenly decoupled from a neutral scalar meson field. Second, an initially bare point source acquires a virtual meson cloud as the coupling is switched on. The third example is that of an initially bare molecule interacting with the vacuum of the electromagnetic field to acquire a virtual photon cloud. In all three cases the dressing-undressing is shown to take place within an expanding sphere of radius r = ct centered at the source. At each point in space the energy density tends, for large times, to that of the ground state of the total system. Differences in the time dependence of the dressing between the massive scalar field and the massless electromagnetic field are discussed. The results are also briefly discussed in the light of Feinberg's ideas on the nature of half-dressed states in quantum field theory

  17. Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

    Science.gov (United States)

    Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

    2018-03-01

    We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

  18. Synthesis, structure and spectroscopic properties of Re(I) complexes incorporating 5-arylazo-8-hydroxyquinoline: a density functional theory/time-dependent density functional theory investigation.

    Science.gov (United States)

    Sarkar, Rupa; Mondal, Pallab; Rajak, Kajal Krishna

    2014-02-21

    Dinuclear rhenium(I) complexes having a fac-[Re(CO)3](+) moiety of general formula fac-[Re2(CO)6(hq)2] have been synthesized in excellent yield by reacting [Re(CO)5Cl] with Hhq in a ratio of 1 : 1 in toluene in an argon atmosphere. Here hq(-) is the deprotonated form of 5-phenylazo-8-hydroxyquinoline (Hhq(1)), 5-(2-naphthylazo)-8-hydroxyquinoline (Hhq(2)) and 5-(2-fluorineazo)-8-hydroxyquinoline (Hhq(3)). The reaction of synthesized dinuclear complexes with imidazole (Im) and N-methylimidazole (N-MeIm) in dry dichloromethane under argon atmosphere afforded the mononuclear complexes of general formula fac-[Re(CO)3(hq)(Im)] and fac-[Re(CO)3(hq)(N-MeIm)] respectively in high yield. The elemental analysis and ESI mass spectroscopic measurements confirm the formation of the desired complexes. Molecular structures of fac-[Re(CO)3(hq(1))(Im)] and fac-[Re(CO)3(hq(1))(N-MeIm)] were confirmed by single-crystal X-ray diffraction. The complexes were also characterized by different spectroscopic techniques. The complexes displayed bathochromically shifted intramolecular charge transfer (CT) bands as compared to complexes with unsubstituted 8-hydroxyquinoline complexes. The ground and excited-state geometries, NMR, absorption, and phosphorescence properties of nine Re(i) complexes were examined by DFT and TDDFT methods. The natural transition orbital (NTO) and spin density difference map analysis reveals the nature of excitations. The lowest lying triplet excited is associated with the (3)IL excited state (ligand-localized) having a cis conformation of the pendant arylazo moiety. The emission-like transition is consistent with the strong (3)ILCT character.

  19. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Vikas [Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, 160014 Chandigrah (India)

    2011-02-15

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10{sup 11} G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10{sup 9} G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10{sup 9} G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

  20. Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

    Science.gov (United States)

    Janesko, Benjamin G.

    2018-02-01

    Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

  1. Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.

    Science.gov (United States)

    Peng, Daoling; Li, Shaopeng; Peng, Liang; Gu, Feng Long; Yang, Weitao

    2017-09-12

    The time-dependent coupled perturbed Hartree-Fock/density-functional-theory (TDHF/TDDFT) approach has been reformulated based on nonorthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency-dependent (hyper)polarizabilities has been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules. The NOLMO-TDHF/TDDFT approach can reproduce the reference canonical molecular orbital (CMO) results for all of our testing calculations. With the help of ongoing development of optimized local virtual molecular orbitals, the NOLMO-TDHF/TDDFT approach would be a very efficient method for large system calculations and tp achieve linear scaling.

  2. Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach.

    Science.gov (United States)

    Hu, Zhongwei; Autschbach, Jochen; Jensen, Lasse

    2014-09-28

    Resonance hyper-Rayleigh scattering (HRS) of molecules and metal clusters have been simulated based on a time-dependent density functional theory approach. The resonance first-order hyperpolarizability (β) is obtained by implementing damped quadratic response theory using the (2n + 1) rule. To test this implementation, the prototypical dipolar molecule para-nitroaniline (p-NA) and the octupolar molecule crystal violet are used as benchmark systems. Moreover, small silver clusters Ag 8 and Ag 20 are tested with a focus on determining the two-photon resonant enhancement arising from the strong metal transition. Our results show that, on a per atom basis, the small silver clusters possess two-photon enhanced HRS comparable to that of larger nanoparticles. This finding indicates the potential interest of using small metal clusters for designing new nonlinear optical materials.

  3. Time dependent density functional study of the absorption spectra of 1,3-benzoxazole and three substituted benzoxazole in gas phase and liquid phase

    Energy Technology Data Exchange (ETDEWEB)

    Carrasquilla, Rafael J; Neira, Oscar L, E-mail: rjcarrasquilla@yahoo.com [Grupo de Espectroscopia Optica y Laser, Universidad Popular del Cesar, Valledupar (Colombia)

    2011-01-01

    Time dependent density functional (TD-DFT) calculations were performed on 1,3-benzoxazole and substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) basis sets. The geometry of the S{sub 0} and S{sub 1} singlet ground and excited states were optimized in gas phase, toluene and methanol using B3LYP/6-31+G(d) y CIS/6-31+G(d) methods, respectively, and the vertical {pi} {yields} {pi}{sup *} absorption largest wavelength transitions were determined. Several global molecular descriptors were considered such as the hardness, chemical potential, electronegativity and the dipole moment for each molecule and was determined the influence that has, about the values of these descriptors, the alteration of the main molecular chain of an initial structure (1,3 not substituted Benzoxazole). Generally, the predicted spectra are in agreement with the experimental data.

  4. Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

    2010-01-01

    the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (Ti......The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...... of layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune...

  5. Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

    Science.gov (United States)

    Kishi, Ryohei; Nakano, Masayoshi

    2011-04-21

    A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

  6. Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

    Energy Technology Data Exchange (ETDEWEB)

    Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)

    2016-03-07

    We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

  7. A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin.

    Science.gov (United States)

    Li, Junfeng; Rinkevicius, Zilvinas; Cao, Zexing

    2014-07-07

    Time-dependent density-functional theory (TD-DFT) and complete active space multiconfiguration self-consistent field (CASSCF) calculations have been used to determine equilibrium structures and vibrational frequencies of the ground state and several singlet low-lying excited states of coumarin. Vertical and adiabatic transition energies of S1, S2, and S3 have been estimated by TD-B3LYP and CASSCF/PT2. Calculations predict that the dipole-allowed S1 and S3 states have a character of (1)(ππ*), while the dipole-forbidden (1)(nπ*) state is responsible for S2. The vibronic absorption and emission spectra of coumarin have been simulated by TD-B3LYP and CASSCF calculations within the Franck-Condon approximation, respectively. The simulated vibronic spectra show good agreement with the experimental observations available, which allow us to reasonably interpret vibronic features in the S0→S1 and S0→S3 absorption and the S0←S1 emission spectra. Based on the calculated results, activity, intensity, and density of the vibronic transitions and their contribution to the experimental spectrum profile have been discussed.

  8. Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response.

    Science.gov (United States)

    Yanai, Takeshi; Fann, George I; Beylkin, Gregory; Harrison, Robert J

    2015-12-21

    A fully numerical method for the time-dependent Hartree-Fock and density functional theory (TD-HF/DFT) with the Tamm-Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. The integral equation is efficiently and adaptively solved using a numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H2, Be, N2, H2O, and C2H4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. We introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.

  9. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

    Science.gov (United States)

    Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

    2016-06-15

    We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

  10. Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

    Science.gov (United States)

    Yokogawa, D.

    2016-09-01

    Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

  11. Ruthenium nitrosyls derived from tetradentate ligands containing carboxamido-N and phenolato-o donors: syntheses, structures, photolability, and time dependent density functional theory studies.

    Science.gov (United States)

    Fry, Nicole L; Rose, Michael J; Rogow, David L; Nyitray, Crystal; Kaur, Manpreet; Mascharak, Pradip K

    2010-02-15

    In order to examine the role(s) of designed ligands on the NO photolability of {Ru-NO}(6) nitrosyls, a set of three nitrosyls with ligands containing two carboxamide groups along with a varying number of phenolates have been synthesized. The nitrosyls namely, (NEt(4))(2)[(hybeb)Ru(NO)(OEt)] (1), (PPh(4))[(hypyb)Ru(NO)(OEt)] (2), and [(bpb)Ru(NO)(OEt)] (3) have been characterized by X-ray crystallography. Complexes 1-3 are diamagnetic, exhibit nu(NO) in the range 1780-1840 cm(-1) and rapidly release NO in solution upon exposure to low power UV light (7 mW/cm(2)). Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations on 1-3 indicate considerable contribution of ligand orbitals in the MOs involved in transitions leading to NO photolability. The results of the theoretical studies match well with the experimental absorption spectra as well as the parameters for NO photorelease and provide insight into the transition(s) associated with loss of NO.

  12. Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory

    Science.gov (United States)

    Miyamoto, Yoshiyuki; Zhang, Hong; Cheng, Xinlu; Rubio, Angel

    2017-09-01

    We use time-dependent density functional theory to study laser-pulse induced decomposition of H2O molecules above the two-dimensional (2D) materials graphene, hexagonal boron nitride, and graphitic carbon nitride. We examine femtosecond-laser pulses with a full width at half maximum of 10 or 20 fs for laser-field intensity and wavelengths of 800 or 400 nm by varying the intensity of the laser field from 5 to 9 V/Å, with the corresponding range of fluence per pulse up to 10.7 J /cm2 . For a H2O molecule above the graphitic sheets, the threshold for laser-field H2O decomposition is reduced by more than 20% compared with that of an isolated H2O molecule. We also show that hole doping enhances the water adsorption energy above graphene. The present results indicate that the graphitic materials should support laser-induced chemistry and that other 2D materials that can enhance laser-induced H2O decomposition should be investigated.

  13. Electron dynamics and optical properties modulation of monolayer MoS{sub 2} by femtosecond laser pulse: a simulation using time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Su, Xiaoxing; Jiang, Lan [Beijing Institute of Technology, Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing (China); Wang, Feng [Beijing Institute of Technology, School of Physics, Beijing (China); Su, Gaoshi [Beijing Institute of Technology, School of Mechatronical Engineering, Beijing (China); Qu, Liangti [Beijing Institute of Technology, Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing (China); Lu, Yongfeng [University of Nebraska-Lincoln, Department of Electrical Engineering, Lincoln, NE (United States)

    2017-07-15

    In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS{sub 2} and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS{sub 2} under few-cycle and multi-cycle laser irradiation were described. The polarization direction of the laser had a marked effect on the energy absorption and electronic excitation of monolayer MoS{sub 2} because of anisotropy. Change in the polarization direction of few-cycle pulse changed the absorbed energy by a factor over 4000. Few-cycle pulse showed a higher sensitivity to the electronic property of material than multi-cycle pulse. The modulation of the dielectric properties of the material was observed on the femtosecond time scale. The negative divergence appeared in the real part of the function at low frequencies and photoinduced blue shift occurred due to Burstein-Moss effect. The irradiation of femtosecond laser caused the dielectric response within the infrared region and introduced anisotropy to the in-plane optical properties. Laser-based engineering of optical properties through controlling transient electron dynamics expands the functionality of MoS{sub 2} and has potential applications in direction-dependent optoelectronic devices. (orig.)

  14. Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2015-11-28

    We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

  15. Domain wall motion and magnetization reversal processes in a FeSi picture frame single crystal studied by the time-dependent neutron depolarization technique

    International Nuclear Information System (INIS)

    Schaik, F.J. van.

    1979-01-01

    The three dimensional neutron depolarization technique, which gives detailed information about the static properties of ferromagnetic materials, has been extended to a method by means of which the time dependence of magnetic phenomena can be studied. The measurement of the neutron depolarization against time is made possible by applying a periodical magnetic field on the investigated specimen and by continuous sampling of the transmitted neutron intensity in time channels, which are started synchronously with the applied field. The technique has been used in the study of the magnetic domain structure at room temperature of a (010) [001] picture frame FeSi single crystal (3.5 wt.% Si) with outer dimensions of (15 x 10 x 0.26) mm and a frame width of 2.78 mm. (Auth.)

  16. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

  17. An investigation into the photochemistry of, and the electrochemically induced CO-loss from, [(CO)(5)MC(OMe)Me](M = Cr or W) using low-temperature matrix isolation, picosecond infrared spectroscopy, cyclic voltammetry, and time-dependent density functional theory

    NARCIS (Netherlands)

    McMahon, S.; Amirjalayer, S.; Buma, W.J.; Halpin, Y.; Long, C.; Rooney, A.D.; Woutersen, S.; Pryce, M.T.

    2015-01-01

    The photophysics and photochemistry of [(CO)(5)MC(OMe)Me] (M = Cr or W) were investigated using pico-second time-resolved infrared spectroscopy (M = Cr or W), low-temperature matrix isolation techniques (M = Cr), and time-dependent density functional calculations (M = Cr or W). These studies provide

  18. Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Valsson, Omar [Department of Chemistry and Applied Biosciences, ETH Zurich and Facoltà di Informatica, Instituto di Scienze Computationali, Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900 Lugano (Switzerland); Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Casida, Mark E., E-mail: mark.casida@ujf-grenoble.fr [Laboratoire de Chimie Théorique, Département de Chimie Moléculaire (DCM), Institut de Chimie Moléculaire de Grenoble (ICMG), Université Joseph Fourier, Grenoble I, F-3801 Grenoble (France)

    2015-04-14

    The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate the performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.

  19. Investigation of the Electronic Excited States of Small Gold Clusters in Rare Gas Matrices: Spin-Orbit Time-Dependent Density Functional Theory Calculation.

    Science.gov (United States)

    Jamshidi, Zahra; Kaveei, Elham; Mohammadpour, Mozhdeh

    2015-08-13

    The effects of the weak interactions of rare gas atoms on the UV-visible absorption spectra of gold dimer and tetramer clusters are investigated. The time-dependent density functional theory based on the two-component relativistic zeroth-order regular approximation that considered spin-orbit coupling is performed to estimate the absorption spectra of Au2,4-Rgn (Rg = Ne-Xe, and n = 1-6) complexes. Using spin-orbit, including the appropriate functional, shows a close correlation between experiment and our calculations. It is also demonstrated that the weak interactions between rare gas atoms and gold clusters affect the UV-vis spectra of Au2,4 clusters by shifting the electronic transition toward the blue. Moreover, we find that the order of change in peak position, Δν̃, is proportional to the strength of interactions: Δν̃Au2,4-Xe > Δν̃Au2,4-Kr > Δν̃Au2,4-Ar > Δν̃Au2,4-Ne. In addition, comparing the UV-visible spectra of Au2,4-Rgn complexes with those of isolated Au2 and Au4 clusters shows that for Au2,4-Rg2,4,6 complexes in which Rg atoms interacted symmetrically with gold clusters no additional peaks are observed compared to isolated clusters; however, for Au2,4-Rg1,3,5 complexes, extra peaks appear because of the decrease in symmetry.

  20. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

    Science.gov (United States)

    Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  1. The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study

    Science.gov (United States)

    Espinosa-García, W. F.; Pérez-Walton, S.; Osorio-Guillén, J. M.; Moyses Araujo, C.

    2018-01-01

    We have studied, by means of first-principles calculations, the electronic and optical properties of the sulvanite family: Cu3MX4 (M  =  V, Nb, Ta and X  =  S, Se), which, due to its broad range of gaps and chemical stability, have emerged as promising materials for technological applications such as photovoltaics and transparent conductivity. To address the reliability of those properties we have used semi-local and hybrid functionals (PBEsol, HSE06), many-body perturbation theory (G0W0 approximation and Bethe–Salpeter equation), and time-dependent density functional theory (revised bootstrap kernel) to calculate the quasi-particle dispersion relation, band gaps, the imaginary part of the macroscopic dielectric function and the absorption coefficient. The calculated valence band maximum and the conduction band minimum are located at the R and X-points, respectively. The calculated gaps using PBEsol are between 0.81 and 1.88 eV, with HSE06 into 1.73 and 2.94 eV, whereas the G0W0 values fall into the 1.91–3.19 eV range. The calculated dielectric functions and absorption coefficients show that all these compounds present continuous excitonic features when the Bethe–Salpeter equation is used. Contrarily, the revised bootstrap kernel is incapable of describing the excitonic spectra. The calculated optical spectra show that Cu3VS4 and Cu3MSe4 have good absorption in the visible, whereas Cu3NbS4 and Cu3TaS4 have it on the near ultraviolet.

  2. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

    2018-03-29

    X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

  3. Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy And Time Dependent-Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Kozimor, S.A.; Yang, P.; Batista, E.R.; Boland, K.S.; Burns, C.J.; Christensen, C.N.; Clark, D.L.; Conradson, S.D.; Hay, P.J.; Lezama, J.S.; Martin, R.L.; Schwarz, D.E.; Wilkerson, M.P.; Wolfsberg, L.E.

    2009-05-20

    For 3-5d transition-metal ions, the (C{sub 5}R{sub 5}){sub 2}MCl{sub 2} (R = H, Me for M = Ti, Zr, Hf) bent metallocenes represent a series of compounds that have been central in the development of organometallic chemistry and homogeneous catalysis. Here, we evaluate how changes in the principal quantum number for the group IV (C{sub 5}H{sub 5}){sub 2}MCl{sub 2} (M = Ti, Zr, Hf; 1-3, respectively) complexes affects the covalency of M-Cl bonds through application of Cl K-edge X-ray Absorption Spectroscopy (XAS). Spectra were recorded on solid samples dispersed as a thin film and encapsulated in polystyrene matrices to reliably minimize problems associated with X-ray self-absorption. The data show that XAS pre-edge intensities can be quantitatively reproduced when analytes are encapsulated in polystyrene. Cl K-edge XAS data show that covalency in M-Cl bonding changes in the order Ti > Zr > Hf and demonstrates that covalency slightly decreases with increasing principal quantum number in 1-3. The percent Cl 3p character was experimentally determined to be 26, 23, and 18% per M-Cl bond in the thin-film samples for 1-3 respectively and was indistinguishable from the polystyrene samples, which analyzed as 25, 25, and 19% for 1-3, respectively. To aid in interpretation of Cl K-edge XAS, 1-3 were also analyzed by ground-state and time-dependent density functional theory (TD-DFT) calculations. The calculated spectra and percent chlorine character are in close agreement with the experimental observations, and show 20, 18, and 17% Cl 3p character per M-Cl bond for 1-3, respectively. Polystyrene matrix encapsulation affords a convenient method to safely contain radioactive samples to extend our studies to include actinide elements, where both 5f and 6d orbitals are expected to play a role in M-Cl bonding and where transition assignments must rely on accurate theoretical calculations.

  4. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

    Science.gov (United States)

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

    2013-10-02

    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  5. Numerical modeling of time-dependent deformation and induced stresses in concrete pipes constructed in Queenston shale using micro-tunneling technique

    Directory of Open Access Journals (Sweden)

    Hayder Mohammed Salim Al-Maamori

    2018-04-01

    Full Text Available Effects of time-dependent deformation (TDD on a tunnel constructed using the micro-tunneling technique in Queenston shale (QS are investigated employing the finite element method. The TDD and strength parameters of the QS were measured from tests conducted on QS specimens soaked in water and lubricant fluids (LFs used in micro-tunneling such as bentonite and polymer solutions. The numerical model was verified using the results of TDD tests performed on QS samples, field measurements of some documented projects, and the closed-form solutions to circular tunnels in swelling rock. The verified model was then employed to conduct a parametric study considering important micro-tunneling design parameters, such as depth and diameter of the tunnel, in situ stress ratio (Ko, and the time lapse prior to replacing LFs with permanent cement grout around the tunnel. It was revealed that the time lapse plays a vital role in controlling deformations and associated stresses developed in the tunnel lining. The critical case of a pipe or tunnel in which the maximum tensile stress develops at its springline occurs when it is constructed at shallow depths in the QS layer. The results of the parametric study were used to suggest recommendations for the construction of tunnels in QS employing micro-tunneling. Keywords: Numerical model, Micro-tunneling, Queenston shale (QS, Lubricant fluids (LFs

  6. Density matrix technique for groundstate calculations

    NARCIS (Netherlands)

    Croo de Jongh, du M.S.L.; Doumen, J.M.; Leeuwen, van J.M.J.

    1999-01-01

    The density matrix approach is a technique to calculate the lowest eigenvalue of a large matrix such as occurring in quantum mechanical systems. So far the method works very well for systems with a linear structure. The limitations for a planar structure, from critical correlations and from

  7. Time dependent seismic hazard

    Science.gov (United States)

    Polidoro, B.; Iervolino, I.; Chioccarelli, E.; Giorgio, M.

    2012-04-01

    Probabilistic seismic hazard is usually computed trough a homogeneous Poisson process that even though it is a time-independent process it is widely used for its very convenient properties. However, when a single fault is of concern and/or the time scale is different from that of the long term, time-dependent processes are required. In this paper, different time-dependent models are reviewed with working examples. In fact, the Paganica fault (in central Italy) has been considered to compute both the probability of occurrence of at least one event in the lifespan of the structure, as well as the seismic hazard expressed in terms of probability of exceedance of an intensity value in a given time frame causing the collapse of the structure. Several models, well known or novel application to engineering hazard have been considered, limitation and issues in their applications are also discussed. The Brownian Passage Time (BPT) model is based on a stochastic modification of the deterministic stick-slip oscillator model for characteristic earthquakes; i.e., based on the addition of random perturbations (a Gaussian white noise) to the deterministic load path predicted by elastic rebound theory. This model assumes that the load state is at some ground level immediately after an event, increases steadly over time, reaches a failure threshold and relaxes instantaneously back to the ground level. For this model also a variable threshold has been considered to take into account the uncertainty of the threshold value. For the slip-predictable model it is assumed that the stress accumulates at a constant rate starting from some initial stress level. Stress is assumed to accumulate for a random period of time until an earthquake occurs. The size of the earthquake is governed by the stress release and it is a function of the elapsed time since the last event. In the time-predictable model stress buildup occurs at a constant rate until the accumulated stress reaches a threshold

  8. The structure and UV spectroscopy of benzene-water (Bz-W6) clusters using time-dependent density functional theory.

    Science.gov (United States)

    Sharma, Divya; Paterson, Martin J

    2014-11-01

    DFT and MP2 calculations are performed to obtain optimized ground state geometries and binding energies of the cage and the prism conformers of water W6 clusters and Bz-W6 clusters using the aug-cc-pVDZ basis set. The cage conformer of Bz-W6 system is found to be more stable than prism conformer for all range of DFT functionals and MP2. Time dependent-DFT is then used to study UV spectroscopy of Bz, water W6 clusters and Bz-W6 clusters at both the MP2 and wB97XD optimized ground state geometries using the B3LYP, CAM-B3LYP and M06-2X functionals with 6-31++G(d,p) and aug-cc-pVTZ basis sets. Our results predict minor differences in the UV spectroscopy of cage and prism conformers W6 and Bz-W6 clusters that may be observable with high-resolution spectroscopy. The M06-2X and CAM-B3LYP functionals perform consistently with each other. Benzene-mediated excitations of the water W6 cluster towards longer wavelengths above 170 nm are noticed in both the cage and prism geometries of Bz-W6. Benzene is found to be influenced after interacting with the cage and prism W6 geometries, and is seen to undergo a red shift in the main π→π* electronic transition, in which the degeneracy is slightly broken. Charge transfer (CT) states and diffuse Rydberg-type states are also found to play an important role in the spectroscopy of such systems.

  9. Study of local response effects in interatomic collisions with two active electrons in the framework of time-dependent density functional theory; Untersuchung lokaler Responseffekte in interatomaren Stoessen mit zwei aktiven Elektronen im Rahmen zeitabhaengiger Dichtefunktionaltheorie

    Energy Technology Data Exchange (ETDEWEB)

    Keim, M.

    2005-07-01

    In the present thesis response effects in interatomic collisions with two active electrons are studied in the range of non-relativistic collision energies. The starting point is the mapping of the time-dependent interacting many-electron sytem on an effective one-particle picture on the base of the time-dependent density functional theory (TDDFT). By means of the basis generator method the one-particle equations aring in the framework of the TDDFT concept are solved in a finite-dimensional model space. In the study of ionization cross section in the collisional systeem anti p+He it is shown that by response effects an essential diminuishing of the cross sections in comparison to the no-response case is reached. Analoguously the ionization cross sections for the collisional systems p-He, He{sup 2+}-He, Li{sup 3+}-He and p-Li{sup +} behave.

  10. Time-dependent Dyson orbital theory

    NARCIS (Netherlands)

    Gritsenko, O.V.; Baerends, E.J.

    2016-01-01

    Although time-dependent density functional theory (TDDFT) has become the tool of choice for real-time propagation of the electron density ρN(t) of N-electron systems, it also encounters problems in this application. The first problem is the neglect of memory effects stemming from the, in TDDFT

  11. Quantum Hydrodynamical Formulation of Time-Dependent Density Functional Theory for Probing Strong-Field Multiphoton Processes: Application to the Study of High-Order Harmonic Generation of He and Ne in Intense Laser Fields

    Science.gov (United States)

    Roy, A. K.; Chu, Shih-I.

    2002-05-01

    We extend the quantum hydrodynamical (QFD) formulation of time-dependent density functional theory (TDDFT) to the study of multiphoton processes of many-electron atomic systems in intense laser fields (A. K. Roy and S. I. Chu, Phys. Rev. A (in press).). The QFD-TDDFT formulation results in a single generalized nonlinear Schrodinger equation (GNLSE) and includes the many-body effects through a local time-dependent exchange-correlation (xc) potential. The GNLSE is solved by the time- dependent generalized pseudospectral method (X. M. Tong and S.I. Chu, Chem. Phys. 217) (1997) 119. (X. Chu and S. I. Chu, Phys. Rev. A 63) (2001) 023411.. The procedure is applied to the study of multiphoton ionization (MPI) and high harmonic generation (HHG) of He and Ne in intense laser fields. Four different xc energy functionals are used in the study with an aim to explore the roles of exchange and correlation ovn MPI/HHG processes in details ^1.

  12. Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

    Science.gov (United States)

    Halasinski, Thomas M.; Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Head-Gordon, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

  13. Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

    Science.gov (United States)

    Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

    2017-05-01

    We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

  14. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

    Science.gov (United States)

    Casida, Mark E; Huix-Rotllant, Miquel

    2016-01-01

    In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

  15. Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

    Science.gov (United States)

    Rabilloud, Franck

    2014-10-14

    Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

  16. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

    Science.gov (United States)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

    2018-04-01

    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  17. Time-dependent 2-stream particle transport

    International Nuclear Information System (INIS)

    Corngold, Noel

    2015-01-01

    Highlights: • We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. • After reviewing some classical problems in homogeneous media we discuss transport in materials with whose density may vary. • There we achieve a significant contraction of the underlying Telegrapher’s equation. • We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.” - Abstract: We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. After reviewing some classical problems in homogeneous media we discuss transport in materials whose density may vary. There we achieve a significant contraction of the underlying Telegrapher’s equation. We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.”

  18. Capsule storage and density-analog techniques

    International Nuclear Information System (INIS)

    Paxton, H.C.

    1975-05-01

    Density-analog schemes for describing critical arrays of fissile units have a long history. They originated as methods for generalizing results of subcritical measurements on weapon capsules. Such measurements were needed to establish reasonably efficient rules for capsule storage. Although specific density-analog models have been improved throughout the years, they are now largely replaced by comprehensive tabulations of critical-lattice parameters. Certain simplified forms are still useful as convenient formulas for extrapolation or for gross sorting of safety features. (U.S.)

  19. Density functional theory, methods, techniques, and applications

    International Nuclear Information System (INIS)

    Chretien, S.; Salahub, S.

    2001-01-01

    Important concepts of Density Functional Theory (DFT) and the different types of approximation for the exchange-correlation energy functional are presented. Applications illustrate the advantages of using DFT as a computational tool and point out some limitations as well. (authors)

  20. A comparison of the Method of Lines to finite difference techniques in solving time-dependent partial differential equations. [with applications to Burger equation and stream function-vorticity problem

    Science.gov (United States)

    Kurtz, L. A.; Smith, R. E.; Parks, C. L.; Boney, L. R.

    1978-01-01

    Steady state solutions to two time dependent partial differential systems have been obtained by the Method of Lines (MOL) and compared to those obtained by efficient standard finite difference methods: (1) Burger's equation over a finite space domain by a forward time central space explicit method, and (2) the stream function - vorticity form of viscous incompressible fluid flow in a square cavity by an alternating direction implicit (ADI) method. The standard techniques were far more computationally efficient when applicable. In the second example, converged solutions at very high Reynolds numbers were obtained by MOL, whereas solution by ADI was either unattainable or impractical. With regard to 'set up' time, solution by MOL is an attractive alternative to techniques with complicated algorithms, as much of the programming difficulty is eliminated.

  1. An investigation into the photochemistry of, and the electrochemically induced CO-loss from, [(CO)5MC(OMe)Me](M = Cr or W) using low-temperature matrix isolation, picosecond infrared spectroscopy, cyclic voltammetry, and time-dependent density functional theory.

    Science.gov (United States)

    McMahon, Suzanne; Amirjalayer, Saeed; Buma, Wybren J; Halpin, Yvonne; Long, Conor; Rooney, A Denise; Woutersen, Sander; Pryce, Mary T

    2015-09-21

    The photophysics and photochemistry of [(CO)5MC(OMe)Me] (M = Cr or W) were investigated using picosecond time-resolved infrared spectroscopy (M = Cr or W), low-temperature matrix isolation techniques (M = Cr), and time-dependent density functional calculations (M = Cr or W). These studies provide unambiguous evidence for the photochemical formation of a long-lived, 18-electron metallaketene species capable of acting as a synthetically useful intermediate. For the Cr complex, an intermediate metallacyclopropanone singlet excited state was detected on the reaction path to the metallaketene species. This metallacyclopropanone excited state species has a lifetime of less than 100 ps and a characteristic bridging carbonyl band at 1770 cm(-1). The tungsten ketene species was also detected but in contrast to the chromium system, this forms directly from a low-lying triplet excited state. The electrochemical release of CO showed a greater efficiency for the chromium complex when compared to the tungsten.

  2. Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]- in aqueous solution.

    Science.gov (United States)

    van Duijnen, Piet Th; Greene, Shannon N; Richards, Nigel G J

    2007-07-28

    We report the calculated visible spectrum of [FeIII(PyPepS)2]- in aqueous solution. From all-classical molecular dynamics simulations on the solute and 200 water molecules with a polarizable force field, 25 solute/solvent configurations were chosen at random from a 50 ps production run and subjected the systems to calculations using time-dependent density functional theory (TD-DFT) for the solute, combined with a solvation model in which the water molecules carry charges and polarizabilities. In each calculation the first 60 excited states were collected in order to span the experimental spectrum. Since the solute has a doublet ground state several excitations to states are of type "three electrons in three orbitals," each of which gives rise to a manifold of a quartet and two doublet states which cannot properly be represented by single Slater determinants. We applied a tentative scheme to analyze this type of spin contamination in terms of Delta and Delta transitions between the same orbital pairs. Assuming the associated states as pure single determinants obtained from restricted calculations, we construct conformation state functions (CFSs), i.e., eigenfunctions of the Hamiltonian Sz and S2, for the two doublets and the quartet for each Delta,Delta pair, the necessary parameters coming from regular and spin-flip calculations. It appears that the lower final states remain where they were originally calculated, while the higher states move up by some tenths of an eV. In this case filtering out these higher states gives a spectrum that compares very well with experiment, but nevertheless we suggest investigating a possible (re)formulation of TD-DFT in terms of CFSs rather than determinants.

  3. Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S1 excited state of liquid H2O from ab initio time-dependent density functional theory★

    Science.gov (United States)

    Ziaei, Vafa; Bredow, Thomas

    2017-11-01

    We study qualitatively ultra-fast proton transfer (PT) in the first singlet (S1) state of liquid water (absorption onset) through excited-state dynamics by means of time-dependent density functional theory and ab initio Born-Oppenheimer molecular dynamics. We find that after the initial excitation, a PT occurs in S1 in form of a rapid jump to a neighboring water molecule, on which the proton either may rest for a relatively long period of time (as a consequence of possible defect in the hydrogen bond network) followed by back and forth hops to its neighboring water molecule or from which it further moves to the next water molecule accompanied by back and forth movements. In this way, the proton may become delocalized over a long water wire branch, followed again by back and forth jumps or short localization on a water molecule for some femtoseconds. As a result, the mechanism of PT in S1 is in most cases highly non-Grotthuss-like, delayed and discrete. Furthermore, upon PT an excess charge is ejected to the solvent trap, the so-called solvated electron. The spatial extent of the ejected solvated electron is mainly localized within one solvent shell with overlappings on the nearest neighbor water molecules and delocalizing (diffuse) tails extending beyond the first solvent sphere. During the entire ultra-short excited-state dynamics the remaining OH radical from the initially excited water molecule exhibits an extremely low mobility and is non-reactive. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-80329-7.

  4. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  5. Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Kozimor, Stosh A.; Yang, Ping; Batista, Enrique R.; Boland, Kevin S.; Burns, Carol J.; Clark, David L.; Conradson, Steven D.; Martin, Richard L.; Wikerson, Marianne P.; Wolfsberg, Laura E.

    2009-09-02

    We describe the use of Cl K-edge X-ray Absorption Spectroscopy (XAS) and both ground state and time-dependent hybrid density functional theory (DFT) to probe electronic structure and determine the degree of orbital mixing in M-Cl bonds for (C5Me5)2MCl2 (M = Ti, 1; Zr, 2; Hf, 3; Th, 4; and U, 5), where we can directly compare a class of structurally similar compounds for d- and f-elements. We report direct experimental evidence for covalency in M-Cl bonding, including actinides, and offer insight into the relative roles of the valence f- and dorbitals in these systems. The Cl K-edge XAS data for the group IV transition metals, 1 – 3, show slight decreases in covalency in M-Cl bonding with increasing principal quantum number, in the order Ti > Zr > Hf. The percent Cl 3p character per M-Cl bond was experimentally determined to be 25, 23, and 22% per M-Cl bond for 1-3, respectively. For actinides, we find a shoulder on the white line for (C5Me5)2ThCl2, 4, and distinct, but weak pre-edge features for 2 (C5Me5)2UCl2, 5. The percent Cl 3p character in Th-Cl bonds in 4 was determined to be 14 %, with high uncertainty, while the U-Cl bonds in 5 contains 9 % Cl 3p character. The magnitudes of both values are approximately half what was observed for the transition metal complexes in this class of bent metallocene dichlorides. Using the hybrid DFT calculations as a guide to interpret the experimental Cl K-edge XAS, these experiments suggest that when evaluating An- Cl bonding, both 5f- and 6d-orbitals should be considered. For (C5Me5)2ThCl2, the calculations and XAS indicate that the 5f- and 6d-orbitals are nearly degenerate and heavily mixed. In contrast, the 5f- and 6d-orbitals in (C5Me5)2UCl2 are no longer degenerate, and fall in two distinct energy groupings. The 5f-orbitals are lowest in energy and split into a 5-over-2 pattern with the high lying U 6d-orbitals split in a 4-over-1 pattern, the latter of which is similar to the dorbital splitting in group IV transition

  6. Betweenness in time dependent networks

    International Nuclear Information System (INIS)

    Alsayed, Ahmad; Higham, Desmond J.

    2015-01-01

    The concept of betweenness has given rise to a very useful class of network centrality measures. Loosely, betweenness quantifies the level of importance of a node in terms of its propensity to act as an intermediary when messages are passed around the network. In this work we generalize a walk-based betweenness measure to the case of time-dependent networks, such as those arising in telecommunications and on-line social media. We also introduce a new kind of betweenness measure, temporal betweenness, which quantifies the importance of a time-point. We illustrate the effectiveness of these new measures on synthetic examples, and also give results on real data sets involving voice call, email and Twitter

  7. Network-timing-dependent plasticity

    Directory of Open Access Journals (Sweden)

    Vincent eDelattre

    2015-06-01

    Full Text Available Bursts of activity in networks of neurons are thought to convey salient information and drive synaptic plasticity. Here we report that network bursts also exert a profound effect on Spike-Timing-Dependent Plasticity (STDP. In acute slices of juvenile rat somatosensory cortex we paired a network burst, which alone induced long-term depression (LTD, with STDP-induced long-term potentiation and depression (LTP and LTD. We observed that STDP-induced LTP was either unaffected, blocked or flipped into LTD by the network burst, and that STDP-induced LTD was either saturated or flipped into LTP, depending on the relative timing of the network burst with respect to spike coincidences of the STDP event. We hypothesized that network bursts flip STDP-induced LTP to LTD by depleting resources needed for LTP and therefore developed a resource-dependent STDP learning rule. In a model neural network under the influence of the proposed resource-dependent STDP rule, we found that excitatory synaptic coupling was homeostatically regulated to produce power law distributed burst amplitudes reflecting self-organized criticality, a state that ensures optimal information coding.

  8. Time-dependent multimode structure

    International Nuclear Information System (INIS)

    Edgu, E.

    1991-01-01

    In a previous paper, the authors sought to display the multimode kinetics structure and step changes were considered. In this paper, a similar study is undertaken in which ramp changes are considered. Throughout the previous study, a rather simple model of a bare, cylindrical, initially critical nuclear system was the focus. This system had a central region into which a control rod was suddenly inserted, or from which a control rod was suddenly ejected. (A rod follower concept was then adopted.) The mentioned transients were modeled by a two-mode synthesis approach that displayed, rather rigorously, the space-dependency behavior of the time- and space-dependent flux in question. It is useful to complete the picture previously drawn by a study within the authors' framework, where time-dependent changes now take place instead of step changes. In this paper, they consider a ramp rod drop in a bare cylindrical nuclear system as well as a ramp rod ejection from this system (still with a rod follower concept). The effect of a feedback mechanism is not taken into account

  9. Comparison of bone density measurement techniques: DXA and Archimedes' principle.

    Science.gov (United States)

    Keenan, M J; Hegsted, M; Jones, K L; Delany, J P; Kime, J C; Melancon, L E; Tulley, R T; Hong, K D

    1997-11-01

    The standard method for determination of density (g/cm3) of bones from small animals has been the application of Archimedes' principle. A recent development has been software for the determination of "density" (g/cm2) of small animal bones with dual-energy X-ray absorptiometry (DXA). We compared Archimedes' principle and DXA (Hologic QDR-2000) in the measurement of the densities of whole and hollowed femurs of 5- to 6-month-old retired female breeder rats. In an attempt to ensure detectable treatment differences, rats were used from a low-vitamin D Holtzman and a supplemental-vitamin D Sprague-Dawley colony. Whole femur densities were higher for supplemental-vitamin D colony rats than for low vitamin D rats using both techniques (Archimedes' principle, p Archimedes' principle than for DXA. Other variables such as femur ash weight and calcium content were also highly correlated to densities with both techniques. Hollowed femur density values were higher than whole femur values with Archimedes' principle but lower with DXA. Colony effects for hollowed femur densities were diminished with Archimedes' principle (p < 0.03) and eliminated with DXA (p < 0.53). Investigation of whole bones is more biologically relevant, and both techniques were effective in detecting differences between whole femurs from low-vitamin D and supplemental-vitamin D colony rats.

  10. Functional differentiability in time-dependent quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Penz, Markus, E-mail: markus.penz@uibk.ac.at; Ruggenthaler, Michael, E-mail: michael.ruggenthaler@uibk.ac.at [Institut für Theoretische Physik, Universität Innsbruck, 6020 Innsbruck (Austria)

    2015-03-28

    In this work, we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave functions, Fréchet differentiability is proven. From this follows an estimate for the difference of two solutions to the time-dependent Schrödinger equation that evolve under the influence of different potentials. Such results can be applied directly to the one-particle density and to bounded operators, and present a rigorous formulation of non-equilibrium linear-response theory where the usual Lehmann representation of the linear-response kernel is not valid. Further, the Fréchet differentiability of the wave function provides a new route towards proving basic properties of time-dependent density-functional theory.

  11. Time-dependent potential-functional embedding theory

    International Nuclear Information System (INIS)

    Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A.

    2014-01-01

    We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na 4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na 4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods

  12. Time-dependent studies of multiphoton processes

    International Nuclear Information System (INIS)

    Kulander, K.C.; Schafer, K.J.; Krause, J.L.

    1992-01-01

    Interest in intense-field laser-atom interactions has undergone very rapid growth over the past decade due to a number of very surprising observations made during short-pulse (much-lt 1 ns) excitation of atoms and molecules. Extensive results have been reported for electron and photon emission from atoms subject to high-intensity lasers. This wealth of data has greatly increased our detailed knowledge of the effects of electromagnetic radiation on the electrons in these systems. The richness of these results has encouraged the development of new theoretical methods to provide an understanding of the observations. This paper reports that one of the major techniques being used to study the dynamics of excitation and ionization is the direct solution of the time-dependent Schrodinger equation for an atom or molecule in a pulse laser field. The time-dependent methods allow the exact calculation of above-threshold ionization (ATI) spectra for real (three-dimensional) hydrogenic systems and of photon emission from atoms excited by lasers. Recently the possibility of high-frequency, high-intensity suppression of ionization has also been addressed

  13. BEC from a time-dependent variational point of view

    International Nuclear Information System (INIS)

    Benarous, Mohamed

    2005-01-01

    We use the time-dependent variational principle of Balian and Veneroni to derive a set of equations governing the dynamics of a trapped Bose gas at finite temperature. We show that this dynamics generalizes the Gross-Pitaevskii equations in that it introduces a consistent dynamical coupling between the evolution of the condensate density, the thermal cloud, and the 'anomalous' density

  14. Time-dependent Autler-Townes spectroscopy

    CERN Document Server

    Qamar, S; Zubairy, M S

    2003-01-01

    Autler-Townes spontaneous emission spectroscopy is revisited for a time-dependent case. We report the results of spontaneous emission spectra for nonstationary scattered light signals using the definition of the time-dependent physical spectrum. This is a rare example of problems where time-dependent spectra can be calculated exactly.

  15. Holographic complexity for time-dependent backgrounds

    Energy Technology Data Exchange (ETDEWEB)

    Momeni, Davood, E-mail: davoodmomeni78@gmail.com [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Faizal, Mir, E-mail: mirfaizalmir@googlemail.com [Irving K. Barber School of Arts and Sciences, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada); Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Bahamonde, Sebastian, E-mail: sebastian.beltran.14@ucl.ac.uk [Department of Mathematics, University College London, Gower Street, London, WC1E 6BT (United Kingdom); Myrzakulov, Ratbay [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan)

    2016-11-10

    In this paper, we will analyze the holographic complexity for time-dependent asymptotically AdS geometries. We will first use a covariant zero mean curvature slicing of the time-dependent bulk geometries, and then use this co-dimension one spacelike slice of the bulk spacetime to define a co-dimension two minimal surface. The time-dependent holographic complexity will be defined using the volume enclosed by this minimal surface. This time-dependent holographic complexity will reduce to the usual holographic complexity for static geometries. We will analyze the time-dependence as a perturbation of the asymptotically AdS geometries. Thus, we will obtain time-dependent asymptotically AdS geometries, and we will calculate the holographic complexity for such time-dependent geometries.

  16. Electromagnetic considerations for RF current density imaging [MRI technique].

    Science.gov (United States)

    Scott, G C; Joy, M G; Armstrong, R L; Henkelman, R M

    1995-01-01

    Radio frequency current density imaging (RF-CDI) is a recent MRI technique that can image a Larmor frequency current density component parallel to B(0). Because the feasibility of the technique was demonstrated only for homogeneous media, the authors' goal here is to clarify the electromagnetic assumptions and field theory to allow imaging RF currents in heterogeneous media. The complete RF field and current density imaging problem is posed. General solutions are given for measuring lab frame magnetic fields from the rotating frame magnetic field measurements. For the general case of elliptically polarized fields, in which current and magnetic field components are not in phase, one can obtain a modified single rotation approximation. Sufficient information exists to image the amplitude and phase of the RF current density parallel to B(0) if the partial derivative in the B(0) direction of the RF magnetic field (amplitude and phase) parallel to B(0) is much smaller than the corresponding current density component. The heterogeneous extension was verified by imaging conduction and displacement currents in a phantom containing saline and pure water compartments. Finally, the issues required to image eddy currents are presented. Eddy currents within a sample will distort both the transmitter coil reference system, and create measurable rotating frame magnetic fields. However, a three-dimensional electro-magnetic analysis will be required to determine how the reference system distortion affects computed eddy current images.

  17. Time-Dependent Variations of Accretion Disk

    Directory of Open Access Journals (Sweden)

    Hye-Weon Na

    1987-06-01

    Full Text Available In dward nova we assume the primary star as a white dwarf and the secondary as the late type star which filled Roche lobe. Mass flow from the secondary star leads to the formation of thin accretion disk around the white dwarf. We use the α parameter as viscosity to maintain the disk form and propose that the outburst in dwarf nova cause the steep increase of source term. With these assumptions we solve the basic equations of stellar structure using Newton-Raphson method. We show the physical parameters like temperature, density, pressure, opacity, surface density, height and flux to the radius of disk. Changing the value of α, we compare several parameters when mass flow rate is constant with those of when luminosity of disk is brightest. At the same time, we obtain time-dependent variations of luminosity and mass of disk. We propose the suitable range of α is 0.15-0.18 to the difference of luminosity. We compare several parameters of disk with those of the normal late type stars which have the same molecular weight of disk is lower. Maybe the outburst in dwarf nova is due to the variation of the α value instead of increment of mass flow from the secondary star.

  18. Reflectometry techniques for density profile measurements on fusion plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Laviron, C. [Association Euratom-CEA, Centre d`Etudes de Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee; Donne, A.J.H. [Associatie Euratom-FOM, Nieuwegein (Netherlands). FOM-Instituut voor Plasmafysica; Manso, M.E. [Instituto Superior Tecnico, Lisbon (Portugal). Lab. de Quimica Organica; Sanchez, J. [EURATOM-CIEMAT for Fusion Association, Madrid (Spain)

    1996-03-01

    Reflectometry applied to the measurement of density profiles on fusion plasmas has been subject to many recent developments. After a brief reminder of the principles of reflectometry, the theoretical accuracy of reflectometry measurements is discussed. The main difficulties limiting the performance, namely the plasma fluctuations and the quality of the transmission lines, are analysed. The different techniques used for reflectometry are then presented. The present status and achievements of actual implementations of these techniques are shown, with an analysis of their respective limitations and merits, as well as foreseen developments. (author). 70 refs.

  19. Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions

    Directory of Open Access Journals (Sweden)

    Rymantas Kazys

    2015-08-01

    Full Text Available An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10−3 g/cm3 (1%.

  20. Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions

    Science.gov (United States)

    Kazys, Rymantas; Sliteris, Reimondas; Rekuviene, Regina; Zukauskas, Egidijus; Mazeika, Liudas

    2015-01-01

    An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer) on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C) and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10−3 g/cm3 (1%). PMID:26262619

  1. Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions.

    Science.gov (United States)

    Kazys, Rymantas; Sliteris, Reimondas; Rekuviene, Regina; Zukauskas, Egidijus; Mazeika, Liudas

    2015-08-07

    An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer) on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C) and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10(-3) g/cm(3) (1%).

  2. Time-dependent behavior of concrete

    International Nuclear Information System (INIS)

    Pfeiffer, P.A.; Tanabe, Tada-aki

    1992-01-01

    This paper is a condensed version of the material presented at the International Workshop on Finite Element Analysis of Reinforced Concrete, Session 4 -- Time Dependent Behavior, held at Columbia University, New York on June 3--6, 1991. Dr. P.A. Pfeiffer presented recent developments in time-dependent behavior of concrete and Professor T. Tanabe presented a review of research in Japan on time-dependent behavior of concrete. The paper discusses the recent research of time-dependent behavior of concrete in the past few years. 6 refs

  3. Tunable Time-Dependent Colloidal Interactions

    Science.gov (United States)

    Bergman, Andrew M.; Rogers, W. Benjamin; Manoharan, Vinothan N.

    Self-assembly of colloidal particles can be driven by changes in temperature, density, or the concentration of solutes, and it is even possible to program the thermal response and equilibrium phase transitions of such systems. It is still difficult, however, to tune how the self-assembly process varies in time. We demonstrate control over the time-dependence of colloidal interactions, using DNA-functionalized colloidal particles with binding energies that are set by the concentration of a free linker strand in solution. We control the rate at which this free strand is consumed using a catalytic DNA reaction, whose rate is governed by the concentration of a catalyst strand. Varying the concentration of the linker, its competitor, and the catalyst at a fixed temperature, we can tune the rate and degree of the formation of colloidal aggregates and their following disassembly. Close to the colloidal melting point, the timescales of these out-of-equilibrium assembly and disassembly processes are determined by the rate of the catalytic reaction. Far below the colloidal melting point, however, the effects from varying our linker and competitor concentrations dominate.

  4. Time-dependent fracture of cementitious materials

    NARCIS (Netherlands)

    Van Zijl, G.P.A.G.; De Borst, R.; Rots, J.G.

    2000-01-01

    The response of cementitious materials is highly time dependent. On the one hand, it can lead to delayed collapse of structures fabricated of such materials. On the other hand, the time dependence is associated with the relaxation of peak stresses, which avoids, or postpones damage. A finite element

  5. Time-dependent reliability sensitivity analysis of motion mechanisms

    International Nuclear Information System (INIS)

    Wei, Pengfei; Song, Jingwen; Lu, Zhenzhou; Yue, Zhufeng

    2016-01-01

    Reliability sensitivity analysis aims at identifying the source of structure/mechanism failure, and quantifying the effects of each random source or their distribution parameters on failure probability or reliability. In this paper, the time-dependent parametric reliability sensitivity (PRS) analysis as well as the global reliability sensitivity (GRS) analysis is introduced for the motion mechanisms. The PRS indices are defined as the partial derivatives of the time-dependent reliability w.r.t. the distribution parameters of each random input variable, and they quantify the effect of the small change of each distribution parameter on the time-dependent reliability. The GRS indices are defined for quantifying the individual, interaction and total contributions of the uncertainty in each random input variable to the time-dependent reliability. The envelope function method combined with the first order approximation of the motion error function is introduced for efficiently estimating the time-dependent PRS and GRS indices. Both the time-dependent PRS and GRS analysis techniques can be especially useful for reliability-based design. This significance of the proposed methods as well as the effectiveness of the envelope function method for estimating the time-dependent PRS and GRS indices are demonstrated with a four-bar mechanism and a car rack-and-pinion steering linkage. - Highlights: • Time-dependent parametric reliability sensitivity analysis is presented. • Time-dependent global reliability sensitivity analysis is presented for mechanisms. • The proposed method is especially useful for enhancing the kinematic reliability. • An envelope method is introduced for efficiently implementing the proposed methods. • The proposed method is demonstrated by two real planar mechanisms.

  6. New signal processing technique for density profile reconstruction using reflectometry

    International Nuclear Information System (INIS)

    Clairet, F.; Bottereau, C.; Ricaud, B.; Briolle, F.; Heuraux, S.

    2011-01-01

    Reflectometry profile measurement requires an accurate determination of the plasma reflected signal. Along with a good resolution and a high signal to noise ratio of the phase measurement, adequate data analysis is required. A new data processing based on time-frequency tomographic representation is used. It provides a clearer separation between multiple components and improves isolation of the relevant signals. In this paper, this data processing technique is applied to two sets of signals coming from two different reflectometer devices used on the Tore Supra tokamak. For the standard density profile reflectometry, it improves the initialization process and its reliability, providing a more accurate profile determination in the far scrape-off layer with density measurements as low as 10 16 m -1 . For a second reflectometer, which provides measurements in front of a lower hybrid launcher, this method improves the separation of the relevant plasma signal from multi-reflection processes due to the proximity of the plasma.

  7. The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO2 core-shell nano-crystals: A (time dependent)density functional theory study

    International Nuclear Information System (INIS)

    Nazemi, Sanaz; Soleimani, Ebrahim Asl; Pourfath, Mahdi; Kosina, Hans

    2016-01-01

    Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO 2 core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si n+ , n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO 2 NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO 2 transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.

  8. Visualization techniques for spatial probability density function data

    Directory of Open Access Journals (Sweden)

    Udeepta D Bordoloi

    2006-01-01

    Full Text Available Novel visualization methods are presented for spatial probability density function data. These are spatial datasets, where each pixel is a random variable, and has multiple samples which are the results of experiments on that random variable. We use clustering as a means to reduce the information contained in these datasets; and present two different ways of interpreting and clustering the data. The clustering methods are used on two datasets, and the results are discussed with the help of visualization techniques designed for the spatial probability data.

  9. Time dependent mean-field games

    KAUST Repository

    Gomes, Diogo A.

    2014-01-06

    We consider time dependent mean-field games (MFG) with a local power-like dependence on the measure and Hamiltonians satisfying both sub and superquadratic growth conditions. We establish existence of smooth solutions under a certain set of conditions depending both on the growth of the Hamiltonian as well as on the dimension. In the subquadratic case this is done by combining a Gagliardo-Nirenberg type of argument with a new class of polynomial estimates for solutions of the Fokker-Planck equation in terms of LrLp- norms of DpH. These techniques do not apply to the superquadratic case. In this setting we recur to a delicate argument that combines the non-linear adjoint method with polynomial estimates for solutions of the Fokker-Planck equation in terms of L1L1-norms of DpH. Concerning the subquadratic case, we substantially improve and extend the results previously obtained. Furthermore, to the best of our knowledge, the superquadratic case has not been addressed in the literature yet. In fact, it is likely that our estimates may also add to the current understanding of Hamilton-Jacobi equations with superquadratic Hamiltonians.

  10. Topic 5: Time-Dependent Behavior

    International Nuclear Information System (INIS)

    Pfeiffer, P.A.; Tanabe, Tada-aki

    1991-01-01

    This chapter is a report of the material presented at the International Workshop on Finite Element Analysis of Reinforced Concrete, Session 4 -- Time Dependent Behavior, held at Columbia University, New York on June 3--6, 1991. Dr. P.A. Pfeiffer presented recent developments in time-dependent behavior of concrete and Professor T. Tanabe presented a review of research in Japan on time-dependent behavior of concrete. The chapter discusses the recent research of time-dependent behavior of concrete in the past few years in both the USA-European and Japanese communities. The author appreciates the valuable information provided by Zdenek P. Bazant in preparing the USA-European Research section

  11. Ficoll-400 density gradient method as an effective sperm preparation technique for assisted reproductive techniques.

    Science.gov (United States)

    Highland, Hyacinth N; Rishika, A Sharma; Almira, S Shaikh; Kanthi, P Bansal

    2016-01-01

    Infertility being a burning issue, the male itself contributes about 40% as a cause, as evident by statistical data. However, Assisted Reproductive Technology (ART) has emerged as a powerful tool in the management of infertility. Sperm preparation techniques govern the selection procedure to separate functional spermatozoa which can then be used in IUI, IVF, and ART and for cryopreservation. The present study was aimed at evaluation of sperm preparation techniques for reliability, performance and to determine the most effective, feasible and economical technique. The subjects under study includes males with normal proven fertility (n=40) and the males with unexplained infertility (n=40). Four sperm separation techniques, viz., Swim-up, Swim-down, Sucrose and Ficoll-400 density gradient techniques were evaluated for their efficacy in separation of good quality fraction of spermatozoa. Sperm viability, morphology and maturation status of spermatozoa were taken as evaluation parameters following the standard methods (WHO 2010). Data was analyzed using student's t -test and the four selected techniques were compared with the normal semen samples for scoring the efficiency of the techniques. Out of the several techniques used, Ficoll-400 was found to be more efficient method for separation of spermatozoa. The percentage of change in each parameter was calculated and taken as the index for recovery of potent sperm from the original sperm. Ficoll-400 density gradient yielded higher percentage of live, mature, morphologically normal spermatozoa in an isolated fraction as compared to other three techniques. It was observed that a combination of Ficoll-400 gradient separation with Swim-up technique could give quality spermatozoa which in-turn would directly have an impact on the success of IVF and other ART techniques.

  12. Competing risks and time-dependent covariates

    DEFF Research Database (Denmark)

    Cortese, Giuliana; Andersen, Per K

    2010-01-01

    cumulative incidences at different subintervals of the entire study period. The final strategy is to extend the competing risks model by considering all the possible combinations between internal covariate levels and cause-specific events as final states. In all of those proposals, it is possible to estimate......Time-dependent covariates are frequently encountered in regression analysis for event history data and competing risks. They are often essential predictors, which cannot be substituted by time-fixed covariates. This study briefly recalls the different types of time-dependent covariates......, as classified by Kalbfleisch and Prentice [The Statistical Analysis of Failure Time Data, Wiley, New York, 2002] with the intent of clarifying their role and emphasizing the limitations in standard survival models and in the competing risks setting. If random (internal) time-dependent covariates...

  13. Investigations of Low Temperature Time Dependent Cracking

    Energy Technology Data Exchange (ETDEWEB)

    Van der Sluys, W A; Robitz, E S; Young, B A; Bloom, J

    2002-09-30

    The objective of this project was to investigate metallurgical and mechanical phenomena associated with time dependent cracking of cold bent carbon steel piping at temperatures between 327 C and 360 C. Boiler piping failures have demonstrated that understanding the fundamental metallurgical and mechanical parameters controlling these failures is insufficient to eliminate it from the field. The results of the project consisted of the development of a testing methodology to reproduce low temperature time dependent cracking in laboratory specimens. This methodology was used to evaluate the cracking resistance of candidate heats in order to identify the factors that enhance cracking sensitivity. The resultant data was integrated into current available life prediction tools.

  14. Chromospheric extents predicted by time-dependent acoustic wave models

    Science.gov (United States)

    Cuntz, Manfred

    1990-01-01

    Theoretical models for chromospheric structures of late-type giant stars are computed, including the time-dependent propagation of acoustic waves. Models with short-period monochromatic shock waves as well as a spectrum of acoustic waves are discussed, and the method is applied to the stars Arcturus, Aldebaran, and Betelgeuse. Chromospheric extent, defined as the monotonic decrease with height of the time-averaged electron densities, are found to be 1.12, 1.13, and 1.22 stellar radii for the three stars, respectively; this corresponds to a time-averaged electron density of 10 to the 7th/cu cm. Predictions of the extended chromospheric obtained using a simple scaling law agree well with those obtained by the time-dependent wave models; thus, the chromospheres of all stars for which the scaling law is valid consist of the same number of pressure scale heights.

  15. Chromospheric extents predicted by time-dependent acoustic wave models

    Energy Technology Data Exchange (ETDEWEB)

    Cuntz, M. (Joint Institute for Laboratory Astrophysics, Boulder, CO (USA) Heidelberg Universitaet (Germany, F.R.))

    1990-01-01

    Theoretical models for chromospheric structures of late-type giant stars are computed, including the time-dependent propagation of acoustic waves. Models with short-period monochromatic shock waves as well as a spectrum of acoustic waves are discussed, and the method is applied to the stars Arcturus, Aldebaran, and Betelgeuse. Chromospheric extent, defined as the monotonic decrease with height of the time-averaged electron densities, are found to be 1.12, 1.13, and 1.22 stellar radii for the three stars, respectively; this corresponds to a time-averaged electron density of 10 to the 7th/cu cm. Predictions of the extended chromospheric obtained using a simple scaling law agree well with those obtained by the time-dependent wave models; thus, the chromospheres of all stars for which the scaling law is valid consist of the same number of pressure scale heights. 74 refs.

  16. Local time dependence of turbulent magnetic fields in Saturn's magnetodisc

    Science.gov (United States)

    Kaminker, V.; Delamere, P. A.; Ng, C. S.; Dennis, T.; Otto, A.; Ma, X.

    2017-04-01

    Net plasma transport in magnetodiscs around giant planets is outward. Observations of plasma temperature have shown that the expanding plasma is heating nonadiabatically during this process. Turbulence has been suggested as a source of heating. However, the mechanism and distribution of magnetic fluctuations in giant magnetospheres are poorly understood. In this study we attempt to quantify the radial and local time dependence of fluctuating magnetic field signatures that are suggestive of turbulence, quantifying the fluctuations in terms of a plasma heating rate density. In addition, the inferred heating rate density is correlated with magnetic field configurations that include azimuthal bend forward/back and magnitude of the equatorial normal component of magnetic field relative to the dipole. We find a significant local time dependence in magnetic fluctuations that is consistent with flux transport triggered in the subsolar and dusk sectors due to magnetodisc reconnection.

  17. Theoretical information measurement in nonrelativistic time-dependent approach

    Science.gov (United States)

    Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.

    2018-02-01

    The information-theoretic measures of time-dependent Schrödinger equation are investigated via the Shannon information entropy, variance and local Fisher quantities. In our calculations, we consider the two first states n = 0,1 and obtain the position Sx (t) and momentum Sp (t) Shannon entropies as well as Fisher information Ix (t) in position and momentum Ip (t) spaces. Using the Fourier transformed wave function, we obtain the results in momentum space. Some interesting features of the information entropy densities ρs (x,t) and γs (p,t), as well as the probability densities ρ (x,t) and γ (p,t) for time-dependent states are demonstrated. We establish a general relation between variance and Fisher's information. The Bialynicki-Birula-Mycielski inequality is tested and verified for the states n = 0,1.

  18. Time-dependent current-density-functional theory for metals

    NARCIS (Netherlands)

    Romaniello, Pina

    2006-01-01

    Materials have been used throughout history for their structural properties, e.g. ductility, elasticity, hardness etc., and later also for their physical properties, i.e., for their characteristic response to external perturbances. These last properties have been investigated in this thesis by using

  19. Time dependent resonating Hartree-Bogoliubov theory

    International Nuclear Information System (INIS)

    Nishiyama, Seiya; Fukutome, Hideo.

    1989-01-01

    Very recently, we have developed a theory of excitations in superconducting Fermion systems with large quantum fluctuations that can be described by resonance of time dependent non-orthogonal Hartree-Bogoliubov (HB) wave functions with different correlation structures. We have derived a new kind of variation equation called the time dependent Resonating HB equation, in order to determine both the time dependent Resonating HB wave functions and coefficients of a superposition of the HB wave functions. Further we have got a new approximation for excitations from time dependent small fluctuations of the Resonating HB ground state, i.e., the Resonating HB RPA. The Res HB RPA equation is represented in a given single particle basis. It, however, has drawbacks that the constraints for the Res HB RPA amplitudes are not taken into account and the equation contains equations which are not independent. We shall derive another form of the Res HB RPA equation eliminating these drawbacks. The Res HB RPA gives a unified description of the vibrons and resonons and their interactions. (author)

  20. Time dependent policy-based access control

    DEFF Research Database (Denmark)

    Vasilikos, Panagiotis; Nielson, Flemming; Nielson, Hanne Riis

    2017-01-01

    Access control policies are essential to determine who is allowed to access data in a system without compromising the data's security. However, applications inside a distributed environment may require those policies to be dependent on the actual content of the data, the flow of information, while...... also on other attributes of the environment such as the time. In this paper, we use systems of Timed Automata to model distributed systems and we present a logic in which one can express time-dependent policies for access control. We show how a fragment of our logic can be reduced to a logic...... that current model checkers for Timed Automata such as UPPAAL can handle and we present a translator that performs this reduction. We then use our translator and UPPAAL to enforce time-dependent policy-based access control on an example application from the aerospace industry....

  1. Evolution in time-dependent fitness landscapes

    OpenAIRE

    Wilke, Claus O.

    1998-01-01

    Evolution in changing environments is an important, but little studied aspect of the theory of evolution. The idea of adaptive walks in fitness landscapes has triggered a vast amount of research and has led to many important insights about the progress of evolution. Nevertheless, the small step to time-dependent fitness landscapes has most of the time not been taken. In this work, some elements of a theory of adaptive walks on changing fitness landscapes are proposed, and are subsequently app...

  2. Time-dependent problems and difference methods

    CERN Document Server

    Gustafsson, Bertil; Oliger, Joseph

    2013-01-01

    Praise for the First Edition "". . . fills a considerable gap in the numerical analysis literature by providing a self-contained treatment . . . this is an important work written in a clear style . . . warmly recommended to any graduate student or researcher in the field of the numerical solution of partial differential equations."" -SIAM Review Time-Dependent Problems and Difference Methods, Second Edition continues to provide guidance for the analysis of difference methods for computing approximate solutions to partial differential equations for time-de

  3. Time-dependent projected Hartree-Fock.

    Science.gov (United States)

    Tsuchimochi, Takashi; Van Voorhis, Troy

    2015-03-28

    Projected Hartree-Fock (PHF) has recently emerged as an alternative approach to describing degenerate systems where static correlation is abundant, when the spin-symmetry is projected. Here, we derive a set of linearized time-dependent equations for PHF in order to be able to access excited states. The close connection of such linear-response time-dependent PHF (TDPHF) to the stability condition of a PHF wave function is discussed. Expanding this analysis also makes it possible to give analytical expressions for the projected coupling terms of Hamiltonian and overlaps between excited Slater determinants. TDPHF with spin-projection (TDSUHF) and its Tamm-Dancoff approximation are benchmarked for several electronically degenerate molecules including the dissociating H2, F2 and O3 at equilibrium, and the distorted ethylene. It is shown that they give consistently better descriptions of excited states than does time-dependent HF (TDHF). Furthermore, we demonstrate that they offer not only singly but also doubly excited states, which naturally arise upon spin-projection. We also address the thermodynamic limit of TDSUHF, using non-interacting He gas. While TDPHF singly excited states tend to converge to those of HF with the size of the system due to the lack of size-extensivity of PHF, doubly excited states remain reasonable even at the thermodynamic limit. We find that the overall performance of our method is systematically better than the regular TDHF in many cases at the same computational scaling.

  4. Time-dependent fracture toughness of cornea.

    Science.gov (United States)

    Tonsomboon, Khaow; Koh, Ching Theng; Oyen, Michelle L

    2014-06-01

    The fracture and time-dependent properties of cornea are very important for the development of corneal scaffolds and prostheses. However, there has been no systematic study of cornea fracture; time-dependent behavior of cornea has never been investigated in a fracture context. In this work, fracture toughness of cornea was characterized by trouser tear tests, and time-dependent properties of cornea were examined by stress-relaxation and uniaxial tensile tests. Control experiments were performed on a photoelastic rubber sheet. Corneal fracture resistance was found to be strain-rate dependent, with values ranging from 3.39±0.57 to 5.40±0.48kJm(-2) over strain rates from 3 to 300mmmin(-1). Results from stress-relaxation tests confirmed that cornea is a nonlinear viscoelastic material. The cornea behaved closer to a viscous fluid at small strain but became relatively more elastic at larger strain. Although cornea properties are greatly dependent on time, the stress-strain responses of cornea were found to be insensitive to the strain rate when subjected to tensile loading. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Non-Perturbative Formulation of Time-Dependent String Solutions

    CERN Document Server

    Alexandre, J; Mavromatos, Nikolaos E; Alexandre, Jean; Ellis, John; Mavromatos, Nikolaos E.

    2006-01-01

    We formulate here a new world-sheet renormalization-group technique for the bosonic string, which is non-perturbative in the Regge slope alpha' and based on a functional method for controlling the quantum fluctuations, whose magnitudes are scaled by the value of alpha'. Using this technique we exhibit, in addition to the well-known linear-dilaton cosmology, a new, non-perturbative time-dependent background solution. Using the reparametrization invariance of the string S-matrix, we demonstrate that this solution is conformally invariant to alpha', and we give a heuristic inductive argument that conformal invariance can be maintained to all orders in alpha'. This new time-dependent string solution may be applicable to primordial cosmology or to the exit from linear-dilaton cosmology at large times.

  6. Tokamak power reactor ignition and time dependent fractional power operation

    International Nuclear Information System (INIS)

    Vold, E.L.; Mau, T.K.; Conn, R.W.

    1986-06-01

    A flexible time-dependent and zero-dimensional plasma burn code with radial profiles was developed and employed to study the fractional power operation and the thermal burn control options for an INTOR-sized tokamak reactor. The code includes alpha thermalization and a time-dependent transport loss which can be represented by any one of several currently popular scaling laws for energy confinement time. Ignition parameters were found to vary widely in density-temperature (n-T) space for the range of scaling laws examined. Critical ignition issues were found to include the extent of confinement time degradation by alpha heating, the ratio of ion to electron transport power loss, and effect of auxiliary heating on confinement. Feedback control of the auxiliary power and ion fuel sources are shown to provide thermal stability near the ignition curve

  7. Technique for fabrication of gradual standards of radiographic image blachening density

    International Nuclear Information System (INIS)

    Borovin, I.V.; Kondina, M.A.

    1987-01-01

    The technique of fabrication of gradual standards of blackening density for industrial radiography by contact printing from a negative is described. The technique is designed for possibilities of industrial laboratoriesof radiation defectoscopy possessing no special-purpose sensitometric equipment

  8. Time dependent viscous string cloud cosmological models

    Science.gov (United States)

    Tripathy, S. K.; Nayak, S. K.; Sahu, S. K.; Routray, T. R.

    2009-09-01

    Bianchi type-I string cosmological models are studied in Saez-Ballester theory of gravitation when the source for the energy momentum tensor is a viscous string cloud coupled to gravitational field. The bulk viscosity is assumed to vary with time and is related to the scalar expansion. The relationship between the proper energy density ρ and string tension density λ are investigated from two different cosmological models.

  9. Endothelial cell density after deep anterior lamellar keratoplasty (Melles technique)

    NARCIS (Netherlands)

    van Dooren, Bart T. H.; Mulder, Paul G. H.; Nieuwendaal, Carla P.; Beekhuis, W. Houdijn; Melles, Gerrit R. J.

    2004-01-01

    To measure the recipient endothelial cell loss after the Melles technique for deep anterior lamellar keratoplasty. In 21 eyes of 21 patients, a deep anterior lamellar keratoplasty procedure was performed. Before surgery and at 6, 12, and 24 months after surgery, specular microscopy was performed to

  10. Time-dependent correlations in electricity markets

    International Nuclear Information System (INIS)

    Alvarez-Ramirez, Jose; Escarela-Perez, Rafael

    2010-01-01

    In the last years, many electricity markets were subjected to deregulated operation where prices are set by the action of market participants. In this form, producers and consumers rely on demand and price forecasts to decide their bidding strategies, allocate assets, negotiate bilateral contracts, hedge risks, and plan facility investments. A basic feature of efficient market hypothesis is the absence of correlations between price increments over any time scale leading to random walk-type behavior of prices, so arbitrage is not possible. However, recent studies have suggested that this is not the case and correlations are present in the behavior of diverse electricity markets. In this paper, a temporal quantification of electricity market correlations is made by means of detrended fluctuation and Allan analyses. The approach is applied to two Canadian electricity markets, Ontario and Alberta. The results show the existence of correlations in both demand and prices, exhibiting complex time-dependent behavior with lower correlations in winter while higher in summer. Relatively steady annual cycles in demand but unstable cycles in prices are detected. On the other hand, the more significant nonlinear effects (measured in terms of a multifractality index) are found for winter months, while the converse behavior is displayed during the summer period. In terms of forecasting models, our results suggest that nonlinear recursive models (e.g., feedback NNs) should be used for accurate day-ahead price estimation. In contrast, linear models can suffice for demand forecasting purposes. (author)

  11. System reliability time-dependent models

    International Nuclear Information System (INIS)

    Debernardo, H.D.

    1991-06-01

    A probabilistic methodology for safety system technical specification evaluation was developed. The method for Surveillance Test Interval (S.T.I.) evaluation basically means an optimization of S.T.I. of most important system's periodically tested components. For Allowed Outage Time (A.O.T.) calculations, the method uses system reliability time-dependent models (A computer code called FRANTIC III). A new approximation, which was called Independent Minimal Cut Sets (A.C.I.), to compute system unavailability was also developed. This approximation is better than Rare Event Approximation (A.E.R.) and the extra computing cost is neglectible. A.C.I. was joined to FRANTIC III to replace A.E.R. on future applications. The case study evaluations verified that this methodology provides a useful probabilistic assessment of surveillance test intervals and allowed outage times for many plant components. The studied system is a typical configuration of nuclear power plant safety systems (two of three logic). Because of the good results, these procedures will be used by the Argentine nuclear regulatory authorities in evaluation of technical specification of Atucha I and Embalse nuclear power plant safety systems. (Author) [es

  12. Density determination of langmuir-blodgett monolayer films using x-ray reflectivity technique

    International Nuclear Information System (INIS)

    Damar Yoga Kusuma

    2015-01-01

    Monolayer deposition by Langmuir-Blodgett technique produces monolayer films that are uniform with controllable thickness down to nanometer scale. To evaluate the quality of the monolayer deposition, X-ray reflectivity technique are employed to monitor the monolayers density. Langmuir-Blodgett monolayer with good coverage and uniformity results in film density close to its macroscopic film counterpart whereas films with presence of air gaps shows lower density compared to its macroscopic film counterpart. (author)

  13. An Iterative Interplanetary Scintillation (IPS) Analysis Using Time-dependent 3-D MHD Models as Kernels

    Science.gov (United States)

    Jackson, B. V.; Yu, H. S.; Hick, P. P.; Buffington, A.; Odstrcil, D.; Kim, T. K.; Pogorelov, N. V.; Tokumaru, M.; Bisi, M. M.; Kim, J.; Yun, J.

    2017-12-01

    The University of California, San Diego has developed an iterative remote-sensing time-dependent three-dimensional (3-D) reconstruction technique which provides volumetric maps of density, velocity, and magnetic field. We have applied this technique in near real time for over 15 years with a kinematic model approximation to fit data from ground-based interplanetary scintillation (IPS) observations. Our modeling concept extends volumetric data from an inner boundary placed above the Alfvén surface out to the inner heliosphere. We now use this technique to drive 3-D MHD models at their inner boundary and generate output 3-D data files that are fit to remotely-sensed observations (in this case IPS observations), and iterated. These analyses are also iteratively fit to in-situ spacecraft measurements near Earth. To facilitate this process, we have developed a traceback from input 3-D MHD volumes to yield an updated boundary in density, temperature, and velocity, which also includes magnetic-field components. Here we will show examples of this analysis using the ENLIL 3D-MHD and the University of Alabama Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS) heliospheric codes. These examples help refine poorly-known 3-D MHD variables (i.e., density, temperature), and parameters (gamma) by fitting heliospheric remotely-sensed data between the region near the solar surface and in-situ measurements near Earth.

  14. Time-dependent geminal method applied to laser-driven beryllium

    Science.gov (United States)

    Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru

    2018-01-01

    We introduce the time-dependent geminal method, in which the total wave function is written as an antisymmetrized product of time-dependent geminals. A geminal is a two-electron orbital depending on the coordinates of two electrons, and each geminal is expanded as a sum of products of time-dependent one-electron orbitals. The equation of motion for the geminal coefficients similar to the time-dependent Hartree-Fock equation is derived. The evaluation of the largest eigenvalues of the second-order reduced density matrix is proposed as a way to measure the extent of the intergeminal correlation in a time-dependent wave function. Using the time-dependent geminal method, we simulate the evolution of the time-dependent wave function of a beryllium atom exposed to an intense laser pulse at two different wavelengths, 400 and 10 nm. The results are compared to those obtained by the time-dependent Hartree-Fock method and by the multiconfiguration time-dependent Hartree-Fock method.

  15. X-ray radiographic technique for measuring density uniformity of silica aerogel

    International Nuclear Information System (INIS)

    Tabata, Makoto; Hatakeyama, Yoshikiyo; Adachi, Ichiro; Morita, Takeshi; Nishikawa, Keiko

    2013-01-01

    This paper proposes a new X-ray radiographic technique for measuring density uniformity of silica aerogels used as radiator in proximity-focusing ring-imaging Cherenkov detectors. To obtain high performance in a large-area detector, a key characteristic of radiator is the density (i.e. refractive index) uniformity of an individual aerogel monolith. At a refractive index of n=1.05, our requirement for the refractive index uniformity in the transverse plane direction of an aerogel tile is |δ(n−1)/(n−1)|<4% in a focusing dual layer radiator (with different refractive indices) scheme. We applied the radiographic technique to evaluate the density uniformity of our original aerogels from a trial production and that of Panasonic products (SP-50) as a reference, and to confirm they have sufficient density uniformity within ±1% along the transverse plane direction. The measurement results show that the proposed technique can quantitatively estimate the density uniformity of aerogels.

  16. Time-dependent intranuclear cascade model

    International Nuclear Information System (INIS)

    Barashenkov, V.S.; Kostenko, B.F.; Zadorogny, A.M.

    1980-01-01

    An intranuclear cascade model with explicit consideration of the time coordinate in the Monte Carlo simulation of the development of a cascade particle shower has been considered. Calculations have been performed using a diffuse nuclear boundary without any step approximation of the density distribution. Changes in the properties of the target nucleus during the cascade development have been taken into account. The results of these calculations have been compared with experiment and with the data which had been obtained by means of a time-independent cascade model. The consideration of time improved agreement between experiment and theory particularly for high-energy shower particles; however, for low-energy cascade particles (with grey and black tracks in photoemulsion) a discrepancy remains at T >= 10 GeV. (orig.)

  17. Influence of plasma density and plasma sheath dynamics on the ion implantation by plasma immersion technique

    OpenAIRE

    Ensinger, Wolfgang

    1996-01-01

    Influence of plasma density and plasma sheath dynamics on the ion implantation by plasma immersion technique / B. Rauschenbach ... - In: Nuclear instruments and methods in physics research. B. 113. 1996. S. 266-269

  18. Differences in time-dependent mechanical properties between extruded and molded hydrogels.

    Science.gov (United States)

    Ersumo, N; Witherel, C E; Spiller, K L

    2016-08-22

    The mechanical properties of hydrogels used in biomaterials and tissue engineering applications are critical determinants of their functionality. Despite the recent rise of additive manufacturing, and specifically extrusion-based bioprinting, as a prominent biofabrication method, comprehensive studies investigating the mechanical behavior of extruded constructs remain lacking. To address this gap in knowledge, we compared the mechanical properties and swelling properties of crosslinked gelatin-based hydrogels prepared by conventional molding techniques or by 3D bioprinting using a BioBots Beta pneumatic extruder. A preliminary characterization of the impact of bioprinting parameters on construct properties revealed that both Young's modulus and optimal extruding pressure increased with polymer content, and that printing resolution increased with both printing speed and nozzle gauge. High viability (>95%) of encapsulated NIH 3T3 fibroblasts confirmed the cytocompatibility of the construct preparation process. Interestingly, the Young's moduli of extruded and molded constructs were not different, but extruded constructs did show increases in both the rate and extent of time-dependent mechanical behavior observed in creep. Despite similar polymer densities, extruded hydrogels showed greater swelling over time compared to molded hydrogels, suggesting that differences in creep behavior derived from differences in microstructure and fluid flow. Because of the crucial roles of time-dependent mechanical properties, fluid flow, and swelling properties on tissue and cell behavior, these findings highlight the need for greater consideration of the effects of the extrusion process on hydrogel properties.

  19. Time-dependent constrained Hamiltonian systems and Dirac brackets

    Energy Technology Data Exchange (ETDEWEB)

    Leon, Manuel de [Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Madrid (Spain); Marrero, Juan C. [Departamento de Matematica Fundamental, Facultad de Matematicas, Universidad de La Laguna, La Laguna, Tenerife, Canary Islands (Spain); Martin de Diego, David [Departamento de Economia Aplicada Cuantitativa, Facultad de Ciencias Economicas y Empresariales, UNED, Madrid (Spain)

    1996-11-07

    In this paper the canonical Dirac formalism for time-dependent constrained Hamiltonian systems is globalized. A time-dependent Dirac bracket which reduces to the usual one for time-independent systems is introduced. (author)

  20. Application of interferometry and Faraday rotation techniques for density measurements on ITER

    International Nuclear Information System (INIS)

    Snider, R.T.; Carlstrom, T.N.; Ma, C.H.; Peebles, W.A.

    1995-01-01

    There is a need for real time, reliable density measurement for density control, compatible with the restricted access and radiation environment on ITER. Line average density measurements using microwave or laser interferometry techniques have proven to be robust and reliable for density control on contemporary tokamaks. In ITER, the large path length, high density and density gradients, limit the wavelength of a probing beam to shorter then about 50 microm due to refraction effects. In this paper the authors consider the design of short wavelength vibration compensated interferometers and Faraday rotation techniques for density measurements on ITER. These techniques allow operation of the diagnostics without a prohibitively large vibration isolated structure and permits the optics to be mounted directly on the radial port plugs on ITER. A beam path designed for 10.6 microm (CO2 laser) with a tangential path through the plasma allows both an interferometer and a Faraday rotation measurement of the line average density with good density resolution while avoiding refraction problems. Plasma effects on the probing beams and design tradeoffs will be discussed along with radiation and long pulse issues. A proposed layout of the diagnostic for ITER will be present

  1. Time-dependent generalized polynomial chaos

    International Nuclear Information System (INIS)

    Gerritsma, Marc; Steen, Jan-Bart van der; Vos, Peter; Karniadakis, George

    2010-01-01

    Generalized polynomial chaos (gPC) has non-uniform convergence and tends to break down for long-time integration. The reason is that the probability density distribution (PDF) of the solution evolves as a function of time. The set of orthogonal polynomials associated with the initial distribution will therefore not be optimal at later times, thus causing the reduced efficiency of the method for long-time integration. Adaptation of the set of orthogonal polynomials with respect to the changing PDF removes the error with respect to long-time integration. In this method new stochastic variables and orthogonal polynomials are constructed as time progresses. In the new stochastic variable the solution can be represented exactly by linear functions. This allows the method to use only low order polynomial approximations with high accuracy. The method is illustrated with a simple decay model for which an analytic solution is available and subsequently applied to the three mode Kraichnan-Orszag problem with favorable results.

  2. Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

    KAUST Repository

    Goker, Ali

    2011-06-01

    A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

  3. Novel Application of Density Estimation Techniques in Muon Ionization Cooling Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Mohayai, Tanaz Angelina [IIT, Chicago; Snopok, Pavel [IIT, Chicago; Neuffer, David [Fermilab; Rogers, Chris [Rutherford

    2017-10-12

    The international Muon Ionization Cooling Experiment (MICE) aims to demonstrate muon beam ionization cooling for the first time and constitutes a key part of the R&D towards a future neutrino factory or muon collider. Beam cooling reduces the size of the phase space volume occupied by the beam. Non-parametric density estimation techniques allow very precise calculation of the muon beam phase-space density and its increase as a result of cooling. These density estimation techniques are investigated in this paper and applied in order to estimate the reduction in muon beam size in MICE under various conditions.

  4. Development of compton scatter X-ray technique for bone density measurement in vivo

    International Nuclear Information System (INIS)

    Kapoor, K.K.; Clarke, R.L.; Barton, R.D.

    1980-01-01

    A technique for bone density measurement in vivo based on the fact that cross-section for compton scattering depends directly upon the electron density of the scattering material has been developed and described. The theory is explained. Electron density is converted to mass density by using weighted average of atomic number to mass number of the material. The method uses a low energy X-ray source and three scintillation detectors. The method has the advantage of permitting measurement of bones in vivo of different sizes and shapes without recalibration and without any specific knowledge of absorption of scattering properties of the surrounding tissue. (M.G.B.)

  5. Time dependent variation of carrying capacity of prestressed precast beam

    Science.gov (United States)

    Le, Tuan D.; Konečný, Petr; Matečková, Pavlína

    2018-04-01

    The article deals with the evaluation of the precast concrete element time dependent carrying capacity. The variation of the resistance is inherited property of laboratory as well as in-situ members. Thus the specification of highest, yet possible, laboratory sample resistance is important with respect to evaluation of laboratory experiments based on the test machine loading capabilities. The ultimate capacity is evaluated through the bending moment resistance of a simply supported prestressed concrete beam. The probabilistic assessment is applied. Scatter of random variables of compressive strength of concrete and effective height of the cross section is considered. Monte Carlo simulation technique is used to investigate the performance of the cross section of the beam with changes of tendons’ positions and compressive strength of concrete.

  6. Time-dependent model of the Martian atmosphere for use in orbit lifetime and sustenance studies

    Science.gov (United States)

    Culp, R. D.; Stewart, A. I.

    1984-01-01

    A time-dependent model of the Martian atmosphere suitable for calculation of long-term aerodynamic effects on low altitude satellites is presented. The atmospheric model is both position dependent, through latitude and longitude effects, and time dependent. The time dependency includes diurnal and seasonal effects, effects of annual motion, long and short term solar activity effects, and periodic dust storm effects. Nine constituent gases are included in the model. Uncertainties in exospheric temperature, turbidity, and turbopause altitude are used to produce bounds on the expected density. A computer model - a Fortran subroutine which, when given the Julian date, Cartesian position of the sun and the spacecraft in aerocentric coordinates, returns the local values of mass density, temperature, scale height, and upper and lower bounds on the mass density is presented.

  7. Time-dependent model of the Martian atmosphere for use in orbit lifetime and sustenance studies

    Science.gov (United States)

    Culp, R. D.; Stewart, A. I.

    1984-09-01

    A time-dependent model of the Martian atmosphere suitable for calculation of long-term aerodynamic effects on low altitude satellites is presented. The atmospheric model is both position dependent, through latitude and longitude effects, and time dependent. The time dependency includes diurnal and seasonal effects, effects of annual motion, long and short term solar activity effects, and periodic dust storm effects. Nine constituent gases are included in the model. Uncertainties in exospheric temperature, turbidity, and turbopause altitude are used to produce bounds on the expected density. A computer model - a Fortran subroutine which, when given the Julian date, Cartesian position of the sun and the spacecraft in aerocentric coordinates, returns the local values of mass density, temperature, scale height, and upper and lower bounds on the mass density is presented.

  8. Beam-deflection technique for the measurement of electron density in laser-produced plasmas

    International Nuclear Information System (INIS)

    Faris, G.W.; Bergstrom, H.

    1988-01-01

    Beam-deflection techniques have been shown to perform well for measurements in fluid flows and flames. Because of the growing interest in laser-produced plasmas, the authors have investigated the capability of beam-deflection techniques for plasma measurement. While other techniques including interferometry and schlieren techniques are well established for measuring electron density in laser-produced plasmas, they show that a beam-deflection technique is simple to implement and has advantages over current techniques. They describe a two-wavelength beam-deflection technique for temporally and spatially resolved electron density measurements in a laser-produced plasma. Deflection of a laser beam in a plasma or other system arises from gradients in the index of refraction. Measurement of beam deflections is quantitative in that the deflection angle is proportional to the integrated transverse gradient of the index of refraction. Techniques such as Abel inversion or tomography may be applied to such measurements to reconstruct spatially resolved values of the index of refraction. From measurements of the index of refraction at two wave-lengths, the electron density may be calculated

  9. Technique of Critical Current Density Measurement of Bulk Superconductor with Linear Extrapolation Method

    International Nuclear Information System (INIS)

    Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.

    2000-01-01

    Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) Amp.cm - 2 and 14,46(6) Amp.cm - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density

  10. Long-lifetime Martian orbit selection using a time-dependent model of the Martian atmosphere

    Science.gov (United States)

    Culp, R. D.; Stewart, A. I.; Chow, C.-C.; Uphoff, C.

    1984-01-01

    A mathematical model of the time-dependent Martian atmosphere has been developed in order to accurately calculate the effects of aerodynamic drag on a low altitude satellite. The time-dependent properties of the model include solar activity effects, dust storm effects, seasonal and diurnal variations, and annual motion effects. Position effects are accounted for through Martian latitude and longitude. Expected values of mass density, temperature, scale height, and the estimated standard deviation of the mass density are provided. An example of the use of the model in selecting an orbit for the Mars Geochemical/Climatology Orbiter is given.

  11. Long-lifetime Martian orbit selection using a time-dependent model of the Martian atmosphere

    Science.gov (United States)

    Culp, R. D.; Stewart, A. I.; Chow, C.-C.; Uphoff, C.

    1984-08-01

    A mathematical model of the time-dependent Martian atmosphere has been developed in order to accurately calculate the effects of aerodynamic drag on a low altitude satellite. The time-dependent properties of the model include solar activity effects, dust storm effects, seasonal and diurnal variations, and annual motion effects. Position effects are accounted for through Martian latitude and longitude. Expected values of mass density, temperature, scale height, and the estimated standard deviation of the mass density are provided. An example of the use of the model in selecting an orbit for the Mars Geochemical/Climatology Orbiter is given.

  12. Measurement of the temperature of density maximum of water solutions using a convective flow technique

    OpenAIRE

    Cawley, M.F.; McGlynn, D.; Mooney, P.A.

    2006-01-01

    A technique is described which yields an accurate measurement of the temperature of density maximum of fluids which exhibit such anomalous behaviour. The method relies on the detection of changes in convective flow in a rectangular cavity containing the test fluid.The normal single-cell convection which occurs in the presence of a horizontal temperature gradient changes to a double cell configuration in the vicinity of the density maximum, and this transition manifests itself in changes in th...

  13. On the time-dependent Aharonov–Bohm effect

    Directory of Open Access Journals (Sweden)

    Jian Jing

    2017-11-01

    Full Text Available The Aharonov–Bohm effect in the background of a time-dependent vector potential is re-examined for both non-relativistic and relativistic cases. Based on the solutions to the Schrodinger and Dirac equations which contain the time-dependent magnetic vector potential, we find that contrary to the conclusions in a recent paper (Singleton and Vagenas 2013 [4], the interference pattern will be altered with respect to time because of the time-dependent vector potential.

  14. The Mellin transform technique for the extraction of the gluon density

    International Nuclear Information System (INIS)

    Graudenz, D.

    1995-06-01

    A new method is presented to determine the gluon density in the proton from jet production in deeply inelastic scattering. By using the technique of Mellin transforms not only for the solution of the scale evolution equation of the parton densities but also for the evaluation of scattering cross sections, the gluon density can be extracted in next-to-leading order QCD. The method described in this paper is, however, more general, and can be used in situations where a repeated fast numerical evaluation of scattering cross sections for varying parton distribution functions is required. (orig.)

  15. Processing of semen by density gradient centrifugation selects spermatozoa with longer telomeres for assisted reproduction techniques.

    Science.gov (United States)

    Yang, Qingling; Zhang, Nan; Zhao, Feifei; Zhao, Wanli; Dai, Shanjun; Liu, Jinhao; Bukhari, Ihtisham; Xin, Hang; Niu, Wenbing; Sun, Yingpu

    2015-07-01

    The ends of eukaryotic chromosomes contain specialized chromatin structures called telomeres, the length of which plays a key role in early human embryonic development. Although the effect of sperm preparation techniques on major sperm characteristics, such as concentration, motility and morphology have been previously documented, the possible status of telomere length and its relation with sperm preparation techniques is not well-known for humans. The aim of this study was to investigate the role of density gradient centrifugation in the selection of spermatozoa with longer telomeres for use in assisted reproduction techniques in 105 samples before and after sperm processing. After density gradient centrifugation, the average telomere length of the sperm was significantly longer (6.51 ± 2.54 versus 5.16 ± 2.29, P technique for selection of sperm with longer telomeres. Copyright © 2015 Reproductive Healthcare Ltd. Published by Elsevier Ltd. All rights reserved.

  16. Investigating the time-dependent zeta potential of wood surfaces.

    Science.gov (United States)

    Muff, Livius F; Luxbacher, Thomas; Burgert, Ingo; Michen, Benjamin

    2018-05-15

    This work reports on streaming potential measurements through natural capillaries in wood and investigates the cause of a time-dependent zeta potential measured during the equilibration of wood cell-walls with an electrolyte solution. For the biomaterial, this equilibration phase takes several hours, which is much longer than for many other materials that have been characterized by electrokinetic measurements. During this equilibration phase the zeta potential magnitude is decaying due to two parallel mechanisms: (i) the swelling of the cell-wall which causes a dimensional change reducing the charge density at the capillary interface; (ii) the transport of ions from the electrolyte solution into the permeable cell-wall which alters the electrical potential at the interface by internal charge compensation. The obtained results demonstrate the importance of equilibration kinetics for an accurate determination of the zeta potential, especially for materials that interact strongly with the measurement electrolyte. Moreover, the change in zeta potential with time can be correlated with the bulk swelling of wood if the effect of electrolyte ion diffusion is excluded. This study shows the potential of streaming potential measurements of wood, and possibly of other hygroscopic and nanoporous materials, to reveal kinetic information about their interaction with liquids, such as swelling and ion uptake. Copyright © 2018 Elsevier Inc. All rights reserved.

  17. Time dependent analysis of concrete in SAP2000

    OpenAIRE

    Varona Moya, Francisco de Borja

    2018-01-01

    This document presents an example of time-dependent analysis of a concrete column using SAP2000. In order to understand the parameters required by the software to run the analysis, the formulation of time dependent properties of concrete according to Model Code 1990 is included.

  18. Thermal state of the general time-dependent harmonic oscillator

    Indian Academy of Sciences (India)

    Harmonic oscillator that has time-dependent mass or frequency may be a good example of time-dependent Hamiltonian systems. Although a large number of dynamical systems have been investigated using approximation and perturbation method in the literature [2,3], we confine our concern to the exact quantum solution ...

  19. Experimental quantum-walk revival with a time-dependent coin.

    Science.gov (United States)

    Xue, P; Zhang, R; Qin, H; Zhan, X; Bian, Z H; Li, J; Sanders, Barry C

    2015-04-10

    We demonstrate a quantum walk with time-dependent coin bias. With this technique we realize an experimental single-photon one-dimensional quantum walk with a linearly ramped time-dependent coin flip operation and thereby demonstrate two periodic revivals of the walker distribution. In our beam-displacer interferometer, the walk corresponds to movement between discretely separated transverse modes of the field serving as lattice sites, and the time-dependent coin flip is effected by implementing a different angle between the optical axis of half-wave plate and the light propagation at each step. Each of the quantum-walk steps required to realize a revival comprises two sequential orthogonal coin-flip operators, with one coin having constant bias and the other coin having a time-dependent ramped coin bias, followed by a conditional translation of the walker.

  20. A 170Tm gamma scattering technique for the determination of absolute bone density.

    Science.gov (United States)

    Olkkonen, H; Karjalainen, P

    1975-07-01

    A new technique for the determination of absolute bone density is described. The procedure is based on the measurement of both transmitted and scattered photons emitted from a 650 mCi radioisotope source of 170Tm in a narrow beam geometry. The method takes into consideration the change in the effective Z/A as a function of bone density which is due to the changing of the elementary composition of bone when bone material is resorbed. The experimental results show that the density of homogeneous materials can be measured with a reproducibility of 2 per cent. The bone density values for the 24 bone specimens measured by the new method show a good correlation (r=0 with 94) with results obtained by application of Archimedes' principle.

  1. Theory of coherent time-dependent transport in one-dimensional multiband semiconductor super-lattices

    DEFF Research Database (Denmark)

    Rotvig, J.; Smith, H.; Jauho, Antti-Pekka

    1996-01-01

    We present an analytical study of one-dimensional semiconductor superlattices in external electric fields, which may be time dependent. A number of general results for the (quasi)energies and eigenstates are derived. An equation of motion for the density matrix is obtained for a two-band model...

  2. The Limit Behavior of a Stochastic Logistic Model with Individual Time-Dependent Rates

    Directory of Open Access Journals (Sweden)

    Yilun Shang

    2013-01-01

    Full Text Available We investigate a variant of the stochastic logistic model that allows individual variation and time-dependent infection and recovery rates. The model is described as a heterogeneous density dependent Markov chain. We show that the process can be approximated by a deterministic process defined by an integral equation as the population size grows.

  3. Methodology for attainment of density and effective atomic number through dual energy technique using microtomographic images

    International Nuclear Information System (INIS)

    Alves, H.; Lima, I.; Lopes, R.T.

    2014-01-01

    Dual energy technique for computerized microtomography shows itself as a promising method for identification of mineralogy on geological samples of heterogeneous composition. It can also assist with differentiating very similar objects regarding the attenuation coefficient, which are usually not separable during image processing and analysis of microtomographic data. Therefore, the development of a feasible and applicable methodology of dual energy in the analysis of microtomographic images was sought. - Highlights: • Dual energy technique is promising for identification of distribution of minerals. • A feasible methodology of dual energy in analysis of tomographic images was sought. • The dual energy technique is efficient for density and atomic number identification. • Simulation showed that the proposed methodology agrees with theoretical data. • Nondestructive characterization of distribution of density and chemical composition

  4. Recovery of time-dependent volatility in option pricing model

    Science.gov (United States)

    Deng, Zui-Cha; Hon, Y. C.; Isakov, V.

    2016-11-01

    In this paper we investigate an inverse problem of determining the time-dependent volatility from observed market prices of options with different strikes. Due to the non linearity and sparsity of observations, an analytical solution to the problem is generally not available. Numerical approximation is also difficult to obtain using most of the existing numerical algorithms. Based on our recent theoretical results, we apply the linearisation technique to convert the problem into an inverse source problem from which recovery of the unknown volatility function can be achieved. Two kinds of strategies, namely, the integral equation method and the Landweber iterations, are adopted to obtain the stable numerical solution to the inverse problem. Both theoretical analysis and numerical examples confirm that the proposed approaches are effective. The work described in this paper was partially supported by a grant from the Research Grant Council of the Hong Kong Special Administrative Region (Project No. CityU 101112) and grants from the NNSF of China (Nos. 11261029, 11461039), and NSF grants DMS 10-08902 and 15-14886 and by Emylou Keith and Betty Dutcher Distinguished Professorship at the Wichita State University (USA).

  5. On the estimation of the current density in space plasmas: Multi- versus single-point techniques

    Science.gov (United States)

    Perri, Silvia; Valentini, Francesco; Sorriso-Valvo, Luca; Reda, Antonio; Malara, Francesco

    2017-06-01

    Thanks to multi-spacecraft mission, it has recently been possible to directly estimate the current density in space plasmas, by using magnetic field time series from four satellites flying in a quasi perfect tetrahedron configuration. The technique developed, commonly called ;curlometer; permits a good estimation of the current density when the magnetic field time series vary linearly in space. This approximation is generally valid for small spacecraft separation. The recent space missions Cluster and Magnetospheric Multiscale (MMS) have provided high resolution measurements with inter-spacecraft separation up to 100 km and 10 km, respectively. The former scale corresponds to the proton gyroradius/ion skin depth in ;typical; solar wind conditions, while the latter to sub-proton scale. However, some works have highlighted an underestimation of the current density via the curlometer technique with respect to the current computed directly from the velocity distribution functions, measured at sub-proton scales resolution with MMS. In this paper we explore the limit of the curlometer technique studying synthetic data sets associated to a cluster of four artificial satellites allowed to fly in a static turbulent field, spanning a wide range of relative separation. This study tries to address the relative importance of measuring plasma moments at very high resolution from a single spacecraft with respect to the multi-spacecraft missions in the current density evaluation.

  6. Simulation of time-dependent Heisenberg models in one dimension

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Hammer, H. -W.; Zinner, N. T.

    2016-01-01

    constants can be manipulated by time-dependent driving of the shape of the external confinement. As illustrative examples, we consider a harmonic trapping potential with a variable frequency and an infinite square well potential with a time-dependent barrier in the middle.......In this Letter, we provide a theoretical analysis of strongly interacting quantum systems confined by a time-dependent external potential in one spatial dimension. We show that such systems can be used to simulate spin chains described by Heisenberg Hamiltonians in which the exchange coupling...

  7. Time-dependent deterministic transport on parallel architectures using PARTISN

    International Nuclear Information System (INIS)

    Alcouffe, R.E.; Baker, R.S.

    1998-01-01

    In addition to the ability to solve the static transport equation, the authors have also incorporated time dependence into the parallel S N code PARTISN. Using a semi-implicit scheme, PARTISN is capable of performing time-dependent calculations for both fissioning and pure source driven problems. They have applied this to various types of problems such as shielding and prompt fission experiments. This paper describes the form of the time-dependent equations implemented, their solution strategies in PARTISN including iteration acceleration, and the strategies used for time-step control. Results are presented for a iron-water shielding calculation and a criticality excursion in a uranium solution configuration

  8. Ambiguities in the Lagrangians formalism: the time-dependent case

    International Nuclear Information System (INIS)

    Moreira, D.T.

    1986-01-01

    An intrinsic formulation of the equivalence problem for time-dependent Lagrangians is given. A new demostration of a theorem derived by Henneaux (1982) is obtained. The relationship to transformation groups is discussed. (Author) [pt

  9. Time-dependent rheological behaviour of bacterial cellulose hydrogel.

    Science.gov (United States)

    Gao, Xing; Shi, Zhijun; Kuśmierczyk, Piotr; Liu, Changqing; Yang, Guang; Sevostianov, Igor; Silberschmidt, Vadim V

    2016-01-01

    This work focuses on time-dependent rheological behaviour of bacterial cellulose (BC) hydrogel. Due to its ideal biocompatibility, BC hydrogel could be employed in biomedical applications. Considering the complexity of loading conditions in human body environment, time-dependent behaviour under relevant conditions should be understood. BC specimens are produced by Gluconacetobacter xylinus ATCC 53582 at static-culture conditions. Time-dependent behaviour of specimens at several stress levels is experimentally determined by uniaxial tensile creep tests. We use fraction-exponential operators to model the rheological behaviour. Such a representation allows combination of good accuracy in analytical description of viscoelastic behaviour of real materials and simplicity in solving boundary value problems. The obtained material parameters allow us to identify time-dependent behaviour of BC hydrogel at high stress level with sufficient accuracy. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Skinner-Rusk approach to time-dependent mechanics

    NARCIS (Netherlands)

    Cortés, Jorge; Martínez, Sonia; Cantrijn, Frans

    2002-01-01

    The geometric approach to autonomous classical mechanical systems in terms of a canonical first-order system on the Whitney sum of the tangent and cotangent bundle, developed by Skinner and Rusk, is extended to the time-dependent framework.

  11. Renormalization techniques applied to the study of density of states in disordered systems

    International Nuclear Information System (INIS)

    Ramirez Ibanez, J.

    1985-01-01

    A general scheme for real space renormalization of formal scattering theory is presented and applied to the calculation of density of states (DOS) in some finite width systems. This technique is extended in a self-consistent way, to the treatment of disordered and partially ordered chains. Numerical results of moments and DOS are presented in comparison with previous calculations. In addition, a self-consistent theory for the magnetic order problem in a Hubbard chain is derived and a parametric transition is observed. Properties of localization of the electronic states in disordered chains are studied through various decimation averaging techniques and using numerical simulations. (author) [pt

  12. 3D-Laser-Scanning Technique Applied to Bulk Density Measurements of Apollo Lunar Samples

    Science.gov (United States)

    Macke, R. J.; Kent, J. J.; Kiefer, W. S.; Britt, D. T.

    2015-01-01

    In order to better interpret gravimetric data from orbiters such as GRAIL and LRO to understand the subsurface composition and structure of the lunar crust, it is import to have a reliable database of the density and porosity of lunar materials. To this end, we have been surveying these physical properties in both lunar meteorites and Apollo lunar samples. To measure porosity, both grain density and bulk density are required. For bulk density, our group has historically utilized sub-mm bead immersion techniques extensively, though several factors have made this technique problematic for our work with Apollo samples. Samples allocated for measurement are often smaller than optimal for the technique, leading to large error bars. Also, for some samples we were required to use pure alumina beads instead of our usual glass beads. The alumina beads were subject to undesirable static effects, producing unreliable results. Other investigators have tested the use of 3d laser scanners on meteorites for measuring bulk volumes. Early work, though promising, was plagued with difficulties including poor response on dark or reflective surfaces, difficulty reproducing sharp edges, and large processing time for producing shape models. Due to progress in technology, however, laser scanners have improved considerably in recent years. We tested this technique on 27 lunar samples in the Apollo collection using a scanner at NASA Johnson Space Center. We found it to be reliable and more precise than beads, with the added benefit that it involves no direct contact with the sample, enabling the study of particularly friable samples for which bead immersion is not possible

  13. Renormalization-group decimation technique for spectra, wave-functions and density of states

    International Nuclear Information System (INIS)

    Wiecko, C.; Roman, E.

    1983-09-01

    The Renormalization Group decimation technique is very useful for problems described by 1-d nearest neighbour tight-binding model with or without translational invariance. We show how spectra, wave-functions and density of states can be calculated with little numerical work from the renormalized coefficients upon iteration. The results of this new procedure are verified using the model of Soukoulis and Economou. (author)

  14. 16QAM Blind Equalization via Maximum Entropy Density Approximation Technique and Nonlinear Lagrange Multipliers

    OpenAIRE

    Mauda, R.; Pinchas, M.

    2014-01-01

    Recently a new blind equalization method was proposed for the 16QAM constellation input inspired by the maximum entropy density approximation technique with improved equalization performance compared to the maximum entropy approach, Godard’s algorithm, and others. In addition, an approximated expression for the minimum mean square error (MSE) was obtained. The idea was to find those Lagrange multipliers that bring the approximated MSE to minimum. Since the derivation of the obtained MSE with ...

  15. Error Analysis of a Fractional Time-Stepping Technique for Incompressible Flows with Variable Density

    KAUST Repository

    Guermond, J.-L.

    2011-01-01

    In this paper we analyze the convergence properties of a new fractional time-stepping technique for the solution of the variable density incompressible Navier-Stokes equations. The main feature of this method is that, contrary to other existing algorithms, the pressure is determined by just solving one Poisson equation per time step. First-order error estimates are proved, and stability of a formally second-order variant of the method is established. © 2011 Society for Industrial and Applied Mathematics.

  16. Predicting the morphological characteristics and basic density of Eucalyptus wood using the NIRS technique

    Directory of Open Access Journals (Sweden)

    Lívia Cássia Viana

    2009-12-01

    Full Text Available This work aimed to apply the near infrared spectroscopy technique (NIRS for fast prediction of basic density and morphological characteristics of wood fibers in Eucalyptus clones. Six Eucalyptus clones aged three years were used, obtained from plantations in Cocais, Guanhães, Rio Doce and Santa Bárbara, in Minas Gerais state. The morphological characteristics of the fibers and basic density of the wood were determined by conventional methods and correlated with near infrared spectra using partial least square regression (PLS regression. Best calibration correlations were obtained in basic density prediction, with values 0.95 for correlation coefficient of cross validation (Rcv and 3.4 for ratio performance deviation (RPD, in clone 57. Fiber length can be predicted by models with Rcv ranging from 0.61 to 0.89 and standard error (SECV ranging from 0.037 to 0.079 mm. The prediction model for wood fiber width presented higher Rcv (0.82 and RPD (1.9 values in clone 1046. Best fits to estimate lumen diameter and fiber wall thickness were obtained with information from clone 1046. In some clones, the NIRS technique proved efficient to predict the anatomical properties and basic density of wood in Eucalyptus clones.

  17. A Noncontact Measurement Technique for the Density and Thermal Expansion Coefficient of Solid and Liquid Materials

    Science.gov (United States)

    Chung, Sang K.; Thiessen, David B.; Rhim, Won-Kyu

    1996-01-01

    A noncontact measurement technique for the density and the thermal expansion refractory materials in their molten as well as solid phases is presented. This technique is based on the video image processing of a levitated sample. Experiments were performed using the high-temperature electrostatic levitator (HTESL) at the Jet Propulsion Laboratory in which 2-3 mm diameter samples can be levitated, melted, and radiatively cooled in a vacuum. Due to the axisymmetric nature of the molten samples when levitated in the HTESL, a rather simple digital image analysis can be employed to accurately measure the volumetric change as a function of temperature. Density and the thermal expansion coefficient measurements were made on a pure nickel sample to test the accuracy of the technique in the temperature range of 1045-1565 C. The result for the liquid phase density can be expressed by p = 8.848 + (6.730 x 10(exp -4)) x T (degC) g/cu cm within 0.8% accuracy, and the corresponding thermal expansion coefficient can be expressed by Beta=(9.419 x 10(exp -5)) - (7.165 x 10(exp -9) x T (degC)/K within 0.2% accuracy.

  18. Characteristics of zinc sulphide nanostructures grown onsilica modified-polyaniline with polymerization time-dependent

    Science.gov (United States)

    Potestas, M.; Alguno, A.; Vequizo, R.; Sambo, B. R.; Odarve, M. K.

    2015-06-01

    Growth of zinc sulphide (ZnS) nanostructures on silica modified-polyaniline (SM- PAni) with polymerization time-dependent was prepared using chemical bath deposition (CBD) technique. The grown samples were characterized by scanning electron microscopy (SEM) equipped with energy dispersive x-ray spectroscopy (EDS) and fourier transform infrared spectroscopy (FTIR). SEM images revealed that polyaniline rod-like nanostructures and ZnS nanospheres were successfully grown. The average diameter of the grown ZnS nanospheres did not significantly change by changing the growth time of the polyaniline. However, ZnS nanospheres grown with longer polymerization time of PAni is less dense and loosely bound as compared to shorter polymerization time of PAni. The less density of ZnS nanostructures with longer polymerization time of PAni may be due to the presence of PAni agglomerates that hinders the growth of ZnS nanospheres. Furthermore, FTIR spectra confirmed that the grown polyaniline is of emeraldine salt oxidation state which is the most conductive state of PAni.

  19. 3D time-dependent flow computations using a molecular stress function model with constraint release

    DEFF Research Database (Denmark)

    Rasmussen, Henrik Koblitz

    2002-01-01

    The numerical simulation of time dependent viscoelastic flow (in three dimensions) is of interest in connection with a variety of polymer processing operations. The application of the numerical simulation techniques is in the analysis and design of polymer processing problems. This is operations,...

  20. Time-dependent reliability analysis of flood defences

    International Nuclear Information System (INIS)

    Buijs, F.A.; Hall, J.W.; Sayers, P.B.; Gelder, P.H.A.J.M. van

    2009-01-01

    This paper describes the underlying theory and a practical process for establishing time-dependent reliability models for components in a realistic and complex flood defence system. Though time-dependent reliability models have been applied frequently in, for example, the offshore, structural safety and nuclear industry, application in the safety-critical field of flood defence has to date been limited. The modelling methodology involves identifying relevant variables and processes, characterisation of those processes in appropriate mathematical terms, numerical implementation, parameter estimation and prediction. A combination of stochastic, hierarchical and parametric processes is employed. The approach is demonstrated for selected deterioration mechanisms in the context of a flood defence system. The paper demonstrates that this structured methodology enables the definition of credible statistical models for time-dependence of flood defences in data scarce situations. In the application of those models one of the main findings is that the time variability in the deterioration process tends to be governed the time-dependence of one or a small number of critical attributes. It is demonstrated how the need for further data collection depends upon the relevance of the time-dependence in the performance of the flood defence system.

  1. The development of the time dependence of the nuclear EMP electric field

    International Nuclear Information System (INIS)

    Eng, C.

    2009-01-01

    The nuclear electromagnetic pulse (EMP) electric field calculated with the legacy code CHAP is compared with the field given by an integral solution of Maxwell's equations, also known as the Jefimenko equation, to aid our current understanding on the factors that affect the time dependence of the EMP. For a fair comparison the CHAP current density is used as a source in the Jefimenko equation. At first, the comparison is simplified by neglecting the conduction current and replacing the standard atmosphere with a constant density air slab. The simplicity of the resultant current density aids in determining the factors that affect the rise, peak and tail of the EMP electric field versus time. The three dimensional nature of the radiating source, i.e. sources off the line-of-sight, and the time dependence of the derivative of the current density with respect to time are found to play significant roles in shaping the EMP electric field time dependence. These results are found to hold even when the conduction current and the standard atmosphere are properly accounted for. Comparison of the CHAP electric field with the Jefimenko electric field offers a direct validation of the high-frequency/outgoing wave approximation.

  2. Efficient computation of the MCTDHF approximation to the time-dependent Schrödinger equation

    Directory of Open Access Journals (Sweden)

    Othmar Koch

    2006-01-01

    Full Text Available We discuss analytical and numerical properties of the multi-configuration time-dependent Hartree-Fock method for the approximate solution of the time-dependent multi-particle (electronic Schrödinger equation which are relevant for an efficient implementation of this model reduction technique. Particularly, we focus on a discretization and low rank approximation in the evaluation of the meanfield terms occurring in the MCTDHF equations of motion, which is crucial for the computational tractability of the problem. We give error bounds for this approximation and demonstrate the achieved gain in performance.

  3. Time-Dependent Mean-Field Games in the Subquadratic Case

    KAUST Repository

    Gomes, Diogo A.

    2014-10-14

    In this paper we consider time-dependent mean-field games with subquadratic Hamiltonians and power-like local dependence on the measure. We establish existence of classical solutions under a certain set of conditions depending on both the growth of the Hamiltonian and the dimension. This is done by combining regularity estimates for the Hamilton-Jacobi equation based on the Gagliardo-Nirenberg interpolation inequality with polynomial estimates for the Fokker-Planck equation. This technique improves substantially the previous results on the regularity of time-dependent mean-field games.

  4. Semiclassical approximation to time-dependent Hartree--Fock theory

    International Nuclear Information System (INIS)

    Dworzecka, M.; Poggioli, R.

    1976-01-01

    Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form

  5. Geostatistical techniques to assess the influence of soil density on sugarcane productivity

    Science.gov (United States)

    Marques, Karina; Silva, Wellington; Almeida, Ceres; Bezerra, Joel; Almeida, Brivaldo; Siqueira, Glecio

    2013-04-01

    Spatial variation in some soil properties on small distances occur even on homogeneous areas with same soil class that can influence to crop productivity. This variability must be incorporated into the procedures and techniques used in agriculture. Thus, it is necessary to know it to optimize agricultural practices. This study aimed to evaluate the influence of soil density on the sugarcane productivity by geostatistical techniques. The area is located on Rio Formoso city, Pernambuco (Brazil), at latitude 08°38'91"S and longitude 35°16'08"W, where the climate is rainy tropical. About of 243 georeferenced undisturbed soil samples (clods) were collected on lowland area at three depths (0-20, 20-40 and 40-60cm) grid spacing of 15 x 30 m. The total area has 7.5 ha, divided equally into three subareas. Statistical and geostatistics analysis were done. It was found that soil density increased with depth Bulk density and can be used as an index of relative compaction. Machine weight, track or tire design and soil water content at the time of traffic are some of the factors that determine the amount of soil compaction and resulting changes in the plant root environment. These points can have influenced the highest soil density found in subarea 1. This subarea was intensively mechanized and it presents poor drainage and seasonal flood. Based on semivariograms models fitted, we can say that soil density showed spatial dependence in subarea 1 at all depths (Gaussian (0-20cm) and spherical both 20-40 and 40-60cm). Unlike this, the models fitted to subarea 2 were to 0-20 and 40-60cm depths, exponential and on subarea 3, at 0-20cm (Gaussian). Pure nugget effect was found on 20-40cm depth at the subareas 2 and 3, and 40-60cm on the subarea 3. Subarea 1 had higher soil density and lower sugarcane productivity thus, it is known that root development and nutrient uptake are directly influenced by soil density.

  6. Vacuum radiation induced by time dependent electric field

    Directory of Open Access Journals (Sweden)

    Bo Zhang

    2017-04-01

    Full Text Available Many predictions of new phenomena given by strong field quantum electrodynamics (SFQED will be tested on next generation multi-petawatt laser facilities in the near future. These new phenomena are basis to understand physics in extremely strong electromagnetic fields therefore have attracted wide research interest. Here we discuss a new SFQED phenomenon that is named as vacuum radiation. In vacuum radiation, a virtual electron loop obtain energy from time dependent external electric field and radiate an entangled photon pair. Features of vacuum radiation in a locally time dependent electric field including spectrum, characteristic temperature, production rate and power are given.

  7. The nonlinear time-dependent response of isotactic polypropylene

    DEFF Research Database (Denmark)

    Drozdov, Aleksey D.; Christiansen, Jesper de Claville

    2002-01-01

    Tensile creep tests, tensile relaxation tests and a tensile test with a constant strain rate are performed on injection-molded isotactic polypropylene at room temperature. A constitutive model is derived for the time-dependent behavior of semicrystalline polymers. A polymer is treated as an equiv......Tensile creep tests, tensile relaxation tests and a tensile test with a constant strain rate are performed on injection-molded isotactic polypropylene at room temperature. A constitutive model is derived for the time-dependent behavior of semicrystalline polymers. A polymer is treated...

  8. Vacuum radiation induced by time dependent electric field

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Bo, E-mail: zhangbolfrc@caep.cn [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Zhang, Zhi-meng; Hong, Wei; He, Shu-Kai; Teng, Jian [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Gu, Yu-qiu, E-mail: yqgu@caep.cn [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China)

    2017-04-10

    Many predictions of new phenomena given by strong field quantum electrodynamics (SFQED) will be tested on next generation multi-petawatt laser facilities in the near future. These new phenomena are basis to understand physics in extremely strong electromagnetic fields therefore have attracted wide research interest. Here we discuss a new SFQED phenomenon that is named as vacuum radiation. In vacuum radiation, a virtual electron loop obtain energy from time dependent external electric field and radiate an entangled photon pair. Features of vacuum radiation in a locally time dependent electric field including spectrum, characteristic temperature, production rate and power are given.

  9. Wave equations with time-dependent dissipation II. Effective dissipation

    Science.gov (United States)

    Wirth, Jens

    This article is intended to present a construction of structural representations of solutions to the Cauchy problem for wave equations with time-dependent dissipation above scaling. These representations are used to give estimates of the solution and its derivatives based on L(R), q⩾2. The article represents the second part within a series. In [Jens Wirth, Wave equations with time-dependent dissipation I. Non-effective dissipation, J. Differential Equations 222 (2) (2006) 487-514] weak dissipations below scaling were discussed.

  10. Numerical studies of time-independent and time-dependent scattering by several elliptical cylinders

    Science.gov (United States)

    Nigsch, Martin

    2007-07-01

    A numerical solution to the problem of time-dependent scattering by an array of elliptical cylinders with parallel axes is presented. The solution is an exact one, based on the separation-of-variables technique in the elliptical coordinate system, the addition theorem for Mathieu functions, and numerical integration. Time-independent solutions are described by a system of linear equations of infinite order which are truncated for numerical computations. Time-dependent solutions are obtained by numerical integration involving a large number of these solutions. First results of a software package generating these solutions are presented: wave propagation around three impenetrable elliptical scatterers. As far as we know, this method described has never been used for time-dependent multiple scattering.

  11. Time-dependent wave-packet description of dissociative electron attachment

    International Nuclear Information System (INIS)

    Gertitschke, P.L.; Domcke, W.

    1993-01-01

    A time-dependent description of the dissociative-attachment process is formulated within the framework of the projection-operator formalism of scattering theory. A generally applicable computational scheme for the solution of the resulting integro-differential equation of motion is developed. The concepts and computational techniques are illustrated for a model of a d-wave shape resonance as well as for the p-wave 2 Σ u + shape resonance in electron-H 2 collisions. It is shown that the time-dependent wave-packet picture yields qualitative insight into the dynamics of the dissociative-attachment reaction. The origin of the complete failure of the local-complex-potential approximation for the 2 Σ u + resonance in e+H 2 becomes apparent in the time-dependent picture

  12. An elementary solution of the Maxwell equations for a time-dependent source

    International Nuclear Information System (INIS)

    Rivera, R; Villarroel, D

    2002-01-01

    We present an elementary solution of the Maxwell equations for a time-dependent source consisting of an infinite solenoid with a current density that increases linearly with time. The geometrical symmetries and the time dependence of the current density make possible a mathematical treatment that does not involve the usual technical difficulties, thus making this presentation suitable for students that are taking a first course in electromagnetism. We also show that the electric field generated by the solenoid can be used to construct an exact solution of the relativistic equation of motion of the electron that takes into account the effect of the radiation. In particular, we derive, in an almost trivial way, the formula for the radiation rate of an electron in circular motion

  13. The nucleon localization function in static and time-dependent DFT

    Science.gov (United States)

    Schuetrumpf, Bastian; Zhang, Chunli

    2017-11-01

    Static and time-dependent density functional theory (DFT) calculations are often used to predict fission fragment distributions or fusion cross sections with great success. However, nuclear shell structure and clusterization effects are usually studied using the density distribution of the nucleons which is a poor indicator of these phenomena. In this work, we employ a measure called the localization function, which was first introduced in chemistry to visualize electronic bonds and recently applied to nuclear physics for light nuclei to reveal α-clustering. We show, that the localization function reveals the shell structure of the fragments in fission long before the scission point and also illustrates the shell structure of intermediate states in time-dependent DFT calculations.

  14. Time dependent analysis of Xenon spatial oscillations in small power reactors

    International Nuclear Information System (INIS)

    Decco, Claudia Cristina Ghirardello

    1997-01-01

    This work presents time dependent analysis of xenon spatial oscillations studying the influence of the power density distribution, type of reactivity perturbation, power level and core size, using the one-dimensional and three-dimensional analysis with the MID2 and citation codes, respectively. It is concluded that small pressurized water reactors with height smaller than 1.5 m are stable and do not have xenon spatial oscillations. (author)

  15. Exact Quantum-Statistical Dynamics of Time-Dependent Generalized Oscillators

    OpenAIRE

    Kim, Sang Pyo; Page, Don N.

    2002-01-01

    Using linear invariant operators in a constructive way we find the most general thermal density operator and Wigner function for time-dependent generalized oscillators. The general Wigner function has five free parameters and describes the thermal Wigner function about a classical trajectory in phase space. The contour of the Wigner function depicts an elliptical orbit with a constant area moving about the classical trajectory, whose eccentricity determines the squeezing of the initial vacuum.

  16. Thermal state of the general time-dependent harmonic oscillator

    Indian Academy of Sciences (India)

    Taking advantage of dynamical invariant operator, we derived quantum mechanical solution of general time-dependent harmonic oscillator. ... The domain part of the email address of all email addresses used by the office of Indian Academy of Sciences, including those of the staff, the journals, various programmes, and ...

  17. A remark on the time-dependent pair distribution

    NARCIS (Netherlands)

    Hove, Léon van

    1958-01-01

    After recalling the classical work of Zernike and Prins on the pair distribution function of a liquid or gas and its role in X-ray scattering theory, one briefly discusses the time-dependent generalization of this distribution function, which is of special interest for neutron scattering. In line

  18. Coherent states of general time-dependent harmonic oscillator

    Indian Academy of Sciences (India)

    Abstract. By introducing an invariant operator, we obtain exact wave functions for a general time-dependent quadratic harmonic oscillator. The coherent states, both in x- and p-spaces, are calculated. We confirm that the uncertainty product in coherent state is always larger than Η/2 and is equal to the minimum of the ...

  19. Approximate factorization for time-dependent partial differential equations

    NARCIS (Netherlands)

    P.J. van der Houwen; B.P. Sommeijer (Ben)

    1999-01-01

    textabstractThe first application of approximate factorization in the numerical solution of time-dependent partial differential equations (PDEs) can be traced back to the celebrated papers of Peaceman and Rachford and of Douglas in 1955. For linear problems, the Peaceman-Rachford- Douglas method can

  20. Path integral solution for some time-dependent potential

    International Nuclear Information System (INIS)

    Storchak, S.N.

    1989-12-01

    The quantum-mechanical problem with a time-dependent potential is solved by the path integral method. The solution is obtained by the application of the previously derived general formula for rheonomic homogeneous point transformation and reparametrization in the path integral. (author). 4 refs

  1. Construction of an exact solution of time-dependent Ginzburg ...

    Indian Academy of Sciences (India)

    A new approach is taken to calculate the speed of front propagation at which the interface moves from a superconducting to a normal region in a superconducting sample. Using time-dependent Ginzburg–Landau (TDGL) equations we have calculated the speed by constructing a new exact solution. This approach is based ...

  2. Time-dependent fracture of early age concrete

    DEFF Research Database (Denmark)

    Østergaard, Lennart; Stang, Henrik; Olesen, John Forbes

    2002-01-01

    An experimental method suitable for the determination of the time-dependent tension softening response of early age concrete is presented. The method is based on the wedge splitting test by Tschegg, which is well known to be suited for the determination of fracture mechanical parameters, i...

  3. Simulation of compressible viscous flow in time-dependent domains

    Czech Academy of Sciences Publication Activity Database

    Česenek, J.; Feistauer, M.; Horáček, Jaromír; Kučera, V.; Prokopova, J.

    2013-01-01

    Roč. 219, č. 13 (2013), s. 7139-7150 ISSN 0096-3003 R&D Projects: GA ČR(CZ) GAP101/11/0207 Institutional support: RVO:61388998 Keywords : time dependent domain * ALE method * semi-implicit time discretization * shock indicator Subject RIV: BI - Acoustics Impact factor: 1.600, year: 2013

  4. Time dependent critical state in disks and rings

    NARCIS (Netherlands)

    Hemmes, Herman K.; Kuper, A.R.; Kuper, A.R.; van de Klundert, L.J.M.; van de Klundert, L.J.M.

    1991-01-01

    The authors have developed a model to calculate the response of the current distribution in disks and rings to a time-dependent applied magnetic field. In the model, the ring (or disk) is divided into concentric segments. The segments are assumed to be inductively coupled to each other and to the

  5. Ranking paths in stochastic time-dependent networks

    DEFF Research Database (Denmark)

    Nielsen, Lars Relund; Andersen, Kim Allan; Pretolani, Daniele D.

    2014-01-01

    In this paper we address optimal routing problems in networks where travel times are both stochastic and time-dependent. In these networks, the best route choice is not necessarily a path, but rather a time-adaptive strategy that assigns successors to nodes as a function of time. Nevertheless, in...

  6. Construction of an exact solution of time-dependent Ginzburg ...

    Indian Academy of Sciences (India)

    Abstract. A new approach is taken to calculate the speed of front propagation at which the interface moves from a superconducting to a normal region in a superconducting sample. Using time-dependent Ginzburg–Landau (TDGL) equations we have calculated the speed by constructing a new exact solution. This approach ...

  7. Student Understanding of Time Dependence in Quantum Mechanics

    Science.gov (United States)

    Emigh, Paul J.; Passante, Gina; Shaffer, Peter S.

    2015-01-01

    The time evolution of quantum states is arguably one of the more difficult ideas in quantum mechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing…

  8. Asymptotic time dependent neutron transport in multidimensional systems

    International Nuclear Information System (INIS)

    Nagy, M.E.; Sawan, M.E.; Wassef, W.A.; El-Gueraly, L.A.

    1983-01-01

    A model which predicts the asymptotic time behavior of the neutron distribution in multi-dimensional systems is presented. The model is based on the kernel factorization method used for stationary neutron transport in a rectangular parallelepiped. The accuracy of diffusion theory in predicting the asymptotic time dependence is assessed. The use of neutron pulse experiments for predicting the diffusion parameters is also investigated

  9. Time-Dependent Natural Convection Couette Flow of Heat ...

    African Journals Online (AJOL)

    Time-Dependent Natural Convection Couette Flow of Heat Generating/Absorbing Fluid between Vertical Parallel Plates Filled With Porous Material. ... The numerical simulation conducted for some saturated liquids reveled that at t ≥ Pr the steady and unsteady state velocities (as well as the temperature of the fluid) ...

  10. Time-dependent effects of cardiovascular exercise on memory

    DEFF Research Database (Denmark)

    Roig, Marc; Thomas, Richard; Mang, Cameron S

    2016-01-01

    We present new evidence supporting the hypothesis that the effects of cardiovascular exercise on memory can be regulated in a time-dependent manner. When the exercise stimulus is temporally coupled with specific phases of the memory formation process, a single bout of cardiovascular exercise may ...

  11. Time dependency of the prediction skill for the North Atlantic subpolar gyre in initialized decadal hindcasts

    Science.gov (United States)

    Brune, Sebastian; Düsterhus, André; Pohlmann, Holger; Müller, Wolfgang A.; Baehr, Johanna

    2017-11-01

    We analyze the time dependency of decadal hindcast skill in the North Atlantic subpolar gyre within the time period 1961-2013. We compare anomaly correlation coefficients and temporal interquartile ranges of total upper ocean heat content and sea surface temperature for three differently initialized sets of hindcast simulations with the global coupled model MPI-ESM. All initializations use weakly coupled assimilation with the same full value nudging in the atmospheric component and different assimilation techniques for oceanic temperature and salinity: (1) ensemble Kalman filter assimilating EN4 observations and HadISST data, (2) nudging of anomalies to ORAS4 reanalysis, (3) nudging of full values to ORAS4 reanalysis. We find that hindcast skill depends strongly on the evaluation time period, with higher hindcast skill during strong multiyear trends, especially during the warming in the 1990s and lower hindcast skill in the absence of such trends. Differences between the prediction systems are more pronounced when investigating any 20-year subperiod within the entire hindcast period. In the ensemble Kalman filter initialized hindcasts, we find significant correlation skill for up to 5-8 lead years, albeit along with an overestimation of the temporal interquartile range. In the hindcasts initialized by anomaly nudging, significant correlation skill for lead years greater than two is only found in the 1980s and 1990s. In the hindcasts initialized by full value nudging, correlation skill is consistently lower than in the hindcasts initialized by anomaly nudging in the first lead years with re-emerging skill thereafter. The Atlantic meridional overturning circulation reacts on the density changes introduced by oceanic nudging, this limits the predictability in the subpolar gyre in the first lead years. Overall, we find that a model-consistent assimilation technique can improve hindcast skill. Further, the evaluation of 20 year subperiods within the full hindcast period

  12. Development of nonintrusive, scatter-independent techniques for measurement of liquid density inside dense sprays

    Science.gov (United States)

    Hartfield, Roy

    1994-01-01

    A nonintrusive optical technique for measuring the liquid density in sprays used to simulate LOX injector flows is under development. This manuscript is a report on work toward that development which is currently in progress. The technique is a scatter-independent, absorption-based approach which depends on the numerical inversion of a collection of absorption profiles. For the case in which visible radiation passes through liquid-gas interfaces so numerous in sprays, substantial reductions and alterations in the signal result from scattering even in the absence of absorption. To avoid these problems, X-Rays will be used as the absorbed radiation. The experimental process is simulated by integrating the absorption spectrum for a known distribution, adding instrument noise to this 'measurement', creating a projection from the 'measurement', filtering the projection, inverting the projection, and comparing the results with the original prescribed distribution.

  13. Empirical performance of interpolation techniques in risk-neutral density (RND) estimation

    Science.gov (United States)

    Bahaludin, H.; Abdullah, M. H.

    2017-03-01

    The objective of this study is to evaluate the empirical performance of interpolation techniques in risk-neutral density (RND) estimation. Firstly, the empirical performance is evaluated by using statistical analysis based on the implied mean and the implied variance of RND. Secondly, the interpolation performance is measured based on pricing error. We propose using the leave-one-out cross-validation (LOOCV) pricing error for interpolation selection purposes. The statistical analyses indicate that there are statistical differences between the interpolation techniques:second-order polynomial, fourth-order polynomial and smoothing spline. The results of LOOCV pricing error shows that interpolation by using fourth-order polynomial provides the best fitting to option prices in which it has the lowest value error.

  14. Transit-time and age distributions for nonlinear time-dependent compartmental systems.

    Science.gov (United States)

    Metzler, Holger; Müller, Markus; Sierra, Carlos A

    2018-02-06

    Many processes in nature are modeled using compartmental systems (reservoir/pool/box systems). Usually, they are expressed as a set of first-order differential equations describing the transfer of matter across a network of compartments. The concepts of age of matter in compartments and the time required for particles to transit the system are important diagnostics of these models with applications to a wide range of scientific questions. Until now, explicit formulas for transit-time and age distributions of nonlinear time-dependent compartmental systems were not available. We compute densities for these types of systems under the assumption of well-mixed compartments. Assuming that a solution of the nonlinear system is available at least numerically, we show how to construct a linear time-dependent system with the same solution trajectory. We demonstrate how to exploit this solution to compute transit-time and age distributions in dependence on given start values and initial age distributions. Furthermore, we derive equations for the time evolution of quantiles and moments of the age distributions. Our results generalize available density formulas for the linear time-independent case and mean-age formulas for the linear time-dependent case. As an example, we apply our formulas to a nonlinear and a linear version of a simple global carbon cycle model driven by a time-dependent input signal which represents fossil fuel additions. We derive time-dependent age distributions for all compartments and calculate the time it takes to remove fossil carbon in a business-as-usual scenario.

  15. Examining the time dependence of DAMA's modulation amplitude

    Science.gov (United States)

    Kelso, Chris; Savage, Christopher; Sandick, Pearl; Freese, Katherine; Gondolo, Paolo

    2018-03-01

    If dark matter is composed of weakly interacting particles, Earth's orbital motion may induce a small annual variation in the rate at which these particles interact in a terrestrial detector. The DAMA collaboration has identified at a 9.3σ confidence level such an annual modulation in their event rate over two detector iterations, DAMA/NaI and DAMA/LIBRA, each with ˜ 7 years of observations. This data is well fit by a constant modulation amplitude for the two iterations of the experiment. We statistically examine the time dependence of the modulation amplitudes, which "by eye" appear to be decreasing with time in certain energy ranges. We perform a chi-squared goodness of fit test of the average modulation amplitudes measured by the two detector iterations which rejects the hypothesis of a consistent modulation amplitude at greater than 80, 96, and 99.6% for the 2-4, 2-5 and 2-6 keVee energy ranges, respectively. We also find that among the 14 annual cycles there are three ≳ 3σ departures from the average in our estimated data in the 5-6 keVee energy range. In addition, we examined several phenomenological models for the time dependence of the modulation amplitude. Using a maximum likelihood test, we find that descriptions of the modulation amplitude as decreasing with time are preferred over a constant modulation amplitude at anywhere between 1σ and 3σ , depending on the phenomenological model for the time dependence and the signal energy range considered. A time dependent modulation amplitude is not expected for a dark matter signal, at least for dark matter halo morphologies consistent with the DAMA signal. New data from DAMA/LIBRA-phase2 will certainly aid in determining whether any apparent time dependence is a real effect or a statistical fluctuation.

  16. Remote sensing and spatial statistical techniques for modelling Ommatissus lybicus (Hemiptera: Tropiduchidae habitat and population densities

    Directory of Open Access Journals (Sweden)

    Khalifa M. Al-Kindi

    2017-08-01

    Full Text Available In order to understand the distribution and prevalence of Ommatissus lybicus (Hemiptera: Tropiduchidae as well as analyse their current biographical patterns and predict their future spread, comprehensive and detailed information on the environmental, climatic, and agricultural practices are essential. The spatial analytical techniques such as Remote Sensing and Spatial Statistics Tools, can help detect and model spatial links and correlations between the presence, absence and density of O. lybicus in response to climatic, environmental, and human factors. The main objective of this paper is to review remote sensing and relevant analytical techniques that can be applied in mapping and modelling the habitat and population density of O. lybicus. An exhaustive search of related literature revealed that there are very limited studies linking location-based infestation levels of pests like the O. lybicus with climatic, environmental, and human practice related variables. This review also highlights the accumulated knowledge and addresses the gaps in this area of research. Furthermore, it makes recommendations for future studies, and gives suggestions on monitoring and surveillance methods in designing both local and regional level integrated pest management strategies of palm tree and other affected cultivated crops.

  17. Mandrel-based patterning: density multiplication techniques for 15nm nodes

    Science.gov (United States)

    Bencher, Chris; Dai, Huixiong; Miao, Liyan; Chen, Yongmei; Xu, Ping; Chen, Yijian; Oemardani, Shiany; Sweis, Jason; Wiaux, Vincent; Hermans, Jan; Chang, Li-Wen; Bao, Xinyu; Yi, He; Wong, H.-S. Philip

    2011-04-01

    In many ways, sidewall spacer double patterning has created a new paradigm for lithographic roadmaps. Instead of using lithography as the principal process for generating device features, the role of lithography becomes to generate a mandrel (a pre-pattern) off-of-which one will subsequently replicate patterns with various degrees of density multiplication. Under this new paradigm, the innovativeness of various density multiplication techniques is as critical to the scaling roadmap as the exposure tools themselves. Sidewall spacer double patterning was the first incarnation of mandrel based patterning; adopted quickly in NAND flash where layouts were simple and design space was focused. But today, the use of advanced automated decomposition tools are showing spacer based patterning solutions for very complex logic designs. Future incarnations can involve the use of laminated spacers to create quadruple patterning or by retaining the original mandrel as a method to obtain triple patterning. Directed self-assembly is yet another emerging embodiment of mandrel based patterning, where selfseparating polymers are registered and guided by the physical constraint of a mandrel or by chemical pre-pattern trails formed onto the substrate. In this summary of several bodies of work, we will review several wafer level demonstrations, all of which use various forms of mandrel or stencil based density multiplication including sidewall spacer based double, triple and quadruple patterning techniques for lines, SADP for via multiplication, and some directed self-assembly results all capable of addressing 15nm technology node requirements and below. To address concerns surrounding spacer double patterning design restrictions, we show collaboration results with an EDA partner to demonstrate SADP capability for BEOL routing layers. To show the ultimate realization of SADP, we partner with IMEC on multiple demonstrations of EUV+SADP.

  18. Exact Time-Dependent Nonlinear Dispersive Wave Solutions in Compressible Magnetized Plasmas Exhibiting Collapse

    Science.gov (United States)

    Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans

    2011-04-01

    Compressional waves in a magnetized plasma of arbitrary resistivity are treated with the Lagrangian fluid approach. An exact nonlinear solution with a nontrivial space and time dependence is obtained with boundary conditions as in Harris’ current sheet. The solution shows competition among hydrodynamic convection, magnetic field diffusion, and dispersion. This results in a collapse of density and the magnetic field in the absence of dispersion. The dispersion effects arrest the collapse of density but not of the magnetic field. A possible application is in the early stage of magnetic star formation.

  19. Time dependent non-extinction probability for prompt critical systems

    International Nuclear Information System (INIS)

    Gregson, M. W.; Prinja, A. K.

    2009-01-01

    The time dependent non-extinction probability equation is presented for slab geometry. Numerical solutions are provided for a nested inner/outer iteration routine where the fission terms (both linear and non-linear) are updated and then held fixed over the inner scattering iteration. Time dependent results are presented highlighting the importance of the injection position and angle. The iteration behavior is also described as the steady state probability of initiation is approached for both small and large time steps. Theoretical analysis of the nested iteration scheme is shown and highlights poor numerical convergence for marginally prompt critical systems. An acceleration scheme for the outer iterations is presented to improve convergence of such systems. Theoretical analysis of the acceleration scheme is also provided and the associated decrease in computational run time addressed. (authors)

  20. Generalization of DT Equations for Time Dependent Sources

    Science.gov (United States)

    Neri, Lorenzo; Tudisco, Salvatore; Musumeci, Francesco; Scordino, Agata; Fallica, Giorgio; Mazzillo, Massimo; Zimbone, Massimo

    2010-01-01

    New equations for paralyzable, non paralyzable and hybrid DT models, valid for any time dependent sources are presented. We show how such new equations include the equations already used for constant rate sources, and how it’s is possible to correct DT losses in the case of time dependent sources. Montecarlo simulations were performed to compare the equations behavior with the three DT models. Excellent accordance between equations predictions and Montecarlo simulation was found. We also obtain good results in the experimental validation of the new hybrid DT equation. Passive quenched SPAD device was chosen as a device affected by hybrid DT losses and active quenched SPAD with 50 ns DT was used as DT losses free device. PMID:22163500

  1. Generalization of DT Equations for Time Dependent Sources

    Directory of Open Access Journals (Sweden)

    Massimo Mazzillo

    2010-12-01

    Full Text Available New equations for paralyzable, non paralyzable and hybrid DT models, valid for any time dependent sources are presented. We show how such new equations include the equations already used for constant rate sources, and how it’s is possible to correct DT losses in the case of time dependent sources. Montecarlo simulations were performed to compare the equations behavior with the three DT models. Excellent accordance between equations predictions and Montecarlo simulation was found. We also obtain good results in the experimental validation of the new hybrid DT equation. Passive quenched SPAD device was chosen as a device affected by hybrid DT losses and active quenched SPAD with 50 ns DT was used as DT losses free device.

  2. Characterization of Models for Time-Dependent Behavior of Soils

    DEFF Research Database (Denmark)

    Liingaard, Morten; Augustesen, Anders; Lade, Poul V.

    2004-01-01

    developed for metals and steel but are, to some extent, used to characterize time effects in geomaterials. The third part is a review of constitutive laws that describe not only viscous effects but also the inviscid ( rate-independent) behavior of soils, in principle, under any possible loading condition......  Different classes of constitutive models have been developed to capture the time-dependent viscous phenomena ~ creep, stress relaxation, and rate effects ! observed in soils. Models based on empirical, rheological, and general stress-strain-time concepts have been studied. The first part....... Special attention is paid to elastoviscoplastic models that combine inviscid elastic and time-dependent plastic behavior. Various general elastoviscoplastic models can roughly be divided into two categories: Models based on the concept of overstress and models based on nonstationary flow surface theory...

  3. Time-dependent phase error correction using digital waveform synthesis

    Science.gov (United States)

    Doerry, Armin W.; Buskirk, Stephen

    2017-10-10

    The various technologies presented herein relate to correcting a time-dependent phase error generated as part of the formation of a radar waveform. A waveform can be pre-distorted to facilitate correction of an error induced into the waveform by a downstream operation/component in a radar system. For example, amplifier power droop effect can engender a time-dependent phase error in a waveform as part of a radar signal generating operation. The error can be quantified and an according complimentary distortion can be applied to the waveform to facilitate negation of the error during the subsequent processing of the waveform. A time domain correction can be applied by a phase error correction look up table incorporated into a waveform phase generator.

  4. High-temperature service and time dependent failure

    Energy Technology Data Exchange (ETDEWEB)

    Swindeman, R.W.; Asada, Y.; Chang, S.J.; Todd, J.A. (eds.)

    1993-01-01

    Separate abstracts were prepared for the technical papers presented at the American Society of Mechanical Engineers 1993 Pressure Vessels and Piping Conference on July 25--29 in Denver, Colorado. This volume contains twelve papers related to materials and design methods for high temperatures, eight papers related to time dependent failure evaluation and prevention in pressure vessels and piping, and five papers related to constitutive equations in high temperature design.

  5. The time dependence of molecular iodine emission from Laminaria digitata

    Directory of Open Access Journals (Sweden)

    J. Orphal

    2009-02-01

    Full Text Available We present the first in situ detection of molecular iodine emitted from the brown macroalga Laminaria digitata under natural stress conditions. We show that the release of I2 occurs in short, strong bursts with a complex time signature. The new data indicate that algal control of I2 release in the form of an oscillatory time-dependence may be based on a nonlinear autocatalytic reaction scheme which is closely linked to the production of H2O2.

  6. The time dependence of molecular iodine emission from Laminaria digitata

    Science.gov (United States)

    Dixneuf, S.; Ruth, A. A.; Vaughan, S.; Varma, R. M.; Orphal, J.

    2009-02-01

    We present the first in situ detection of molecular iodine emitted from the brown macroalga Laminaria digitata under natural stress conditions. We show that the release of I2 occurs in short, strong bursts with a complex time signature. The new data indicate that algal control of I2 release in the form of an oscillatory time-dependence may be based on a nonlinear autocatalytic reaction scheme which is closely linked to the production of H2O2.

  7. Longitudinal dispersion with time-dependent source concentration ...

    Indian Academy of Sciences (India)

    An analytical solution is obtained to predict the contaminant concentration along unsteady ground-water flow in semi-in finite aquifer. Initially,the aquifer is not supposed to be solute free ,i.e.,aquifer is not clean.A time-dependent source concentration is considered at the origin of the aquifer and at the other end of the aquifer, ...

  8. Relating Time-Dependent Acceleration and Height Using an Elevator

    Science.gov (United States)

    Kinser, Jason M.

    2015-01-01

    A simple experiment in relating a time-dependent linear acceleration function to height is explored through the use of a smartphone and an elevator. Given acceleration as a function of time, a(t), the velocity function and position functions are determined through integration as in v(t)=? a(t) dt (1) and x(t)=? v(t) dt. Mobile devices such as…

  9. Spectral methods for time dependent partial differential equations

    Science.gov (United States)

    Gottlieb, D.; Turkel, E.

    1983-01-01

    The theory of spectral methods for time dependent partial differential equations is reviewed. When the domain is periodic Fourier methods are presented while for nonperiodic problems both Chebyshev and Legendre methods are discussed. The theory is presented for both hyperbolic and parabolic systems using both Galerkin and collocation procedures. While most of the review considers problems with constant coefficients the extension to nonlinear problems is also discussed. Some results for problems with shocks are presented.

  10. Rashba Effect in Presence of Time-Dependent Interaction

    International Nuclear Information System (INIS)

    Sobhani, Hadi; Hassanabadi, Hassan

    2016-01-01

    Rashba effect in presence of a time-dependent interaction has been considered. Then time-evolution of such a system has been studied by using Lewis–Riesenfeld dynamical invariant and unitary transformation method. So appropriate dynamical invariant and unitary transformation according the considered system have been constructed as well as some special cases have come into this article which are common in physics. (paper)

  11. General time-dependent formulation of quantum scattering theory

    International Nuclear Information System (INIS)

    Althorpe, Stuart C.

    2004-01-01

    We derive and explain the key ideas behind a time-dependent formulation of quantum scattering theory, applicable generally to systems with a finite-range scattering potential. The scattering is initiated and probed by plane wave packets, which are localized just outside the range of the potential. The asymptotic limits of conventional scattering theory (initiation in the remote past; detection in the remote future) are not taken. Instead, the differential cross section (DCS) is obtained by projecting the scattered wave packet onto the probe plane wave packets. The projection also yields a time-dependent version of the DCS. Cuts through the wave packet, just as it exits the scattering potential, yield time-dependent and time-independent angular distributions that give a close-up picture of the scattering which complements the DCS. We have previously applied the theory to interpret experimental cross sections of chemical reactions [e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper gives the derivation of the theory, and explains its relation to conventional scattering theory. For clarity, the derivation is restricted to spherical-particle scattering, though it may readily be extended to general multichannel systems. We illustrate the theory using a simple application to hard-sphere scattering

  12. Time Dependent Geoid Constraints Upon Mantle Viscosity Stratification

    Science.gov (United States)

    Harlow, C.; Peltier, W. R.

    2004-12-01

    The global measurement of the time dependence of geoid height that is being provided by the GRACE satellite system that is now in space will eventually provide the basis for considerably more accurate inversions for mantle viscosity structure than are now possible. However, existing data on the time dependence of geoid height based upon the results of satellite laser ranging already provide very strong constraints upon the effective viscosity of the of the deepest mantle, especially when these are conbined with observations of the spectrum of relaxation times that characterize the process of glacial isostatic adjustment (GIA). Such data, by themselves, very tightly constrain the viscosity structure in the upper mantle and transition zone. We will describe a series of new analyses of the expected global pattern of geoid height time dependence based upon the recently published refined model of the GIA process denoted ICE-5G(VM2), a model based upon a significant refinement of the ICE-4G(VM2) precursor ( see W.R. Peltier, Ann. Rev. Earth and Planet. Sci., 32, 111-149, 2004). The impact of the new model of surface loading upon the mantle viscosity inverse problem turns out to be both interesting and significant.

  13. Time-dependent fatigue--phenomenology and life prediction

    International Nuclear Information System (INIS)

    Coffin, L.F.

    1979-01-01

    The time-dependent fatigue behavior of materials used or considered for use in present and advanced systems for power generation is outlined. A picture is first presented to show how basic mechanisms and phenomenological information relate to the performance of the component under consideration through the so-called local strain approach. By this means life prediction criteria and design rules can be formulated utilizing laboratory test information which is directly translated to predicting the performance of a component. The body of phenomenological information relative to time-dependent fatigue is reviewed. Included are effects of strain range, strain rate and frequency, environment and wave shape, all of which are shown to be important in developing both an understanding and design base for time dependent fatigue. Using this information, some of the current methods being considered for the life prediction of components are reviewed. These include the current ASME code case, frequency-modified fatigue equations, strain range partitioning, the damage function method, frequency separation and damage rate equations. From this review, it is hoped that a better perspective on future directions for basic material science at high temperature can be achieved

  14. Neutrino flavor instabilities in a time-dependent supernova model

    Directory of Open Access Journals (Sweden)

    Sajad Abbar

    2015-12-01

    Full Text Available A dense neutrino medium such as that inside a core-collapse supernova can experience collective flavor conversion or oscillations because of the neutral-current weak interaction among the neutrinos. This phenomenon has been studied in a restricted, stationary supernova model which possesses the (spatial spherical symmetry about the center of the supernova and the (directional axial symmetry around the radial direction. Recently it has been shown that these spatial and directional symmetries can be broken spontaneously by collective neutrino oscillations. In this letter we analyze the neutrino flavor instabilities in a time-dependent supernova model. Our results show that collective neutrino oscillations start at approximately the same radius in both the stationary and time-dependent supernova models unless there exist very rapid variations in local physical conditions on timescales of a few microseconds or shorter. Our results also suggest that collective neutrino oscillations can vary rapidly with time in the regimes where they do occur which need to be studied in time-dependent supernova models.

  15. Time-Dependent-Asymmetric-Linear-Parsimonious Ancestral State Reconstruction.

    Science.gov (United States)

    Didier, Gilles

    2017-10-01

    The time-dependent-asymmetric-linear parsimony is an ancestral state reconstruction method which extends the standard linear parsimony (a.k.a. Wagner parsimony) approach by taking into account both branch lengths and asymmetric evolutionary costs for reconstructing quantitative characters (asymmetric costs amount to assuming an evolutionary trend toward the direction with the lowest cost). A formal study of the influence of the asymmetry parameter shows that the time-dependent-asymmetric-linear parsimony infers states which are all taken among the known states, except for some degenerate cases corresponding to special values of the asymmetry parameter. This remarkable property holds in particular for the Wagner parsimony. This study leads to a polynomial algorithm which determines, and provides a compact representation of, the parametric reconstruction of a phylogenetic tree, that is for all the unknown nodes, the set of all the possible reconstructed states associated with the asymmetry parameters leading to them. The time-dependent-asymmetric-linear parsimony is finally illustrated with the parametric reconstruction of the body size of cetaceans.

  16. Effect of a time-dependent field on subdiffusing particles.

    Science.gov (United States)

    Shushin, A I

    2008-11-01

    We analyze the effect of a time-dependent external field on non-Markovian migration described by the continuous time random walk (CTRW) approach. The rigorous method of treating the problem is proposed which is based on the Markovian representations of the CTRW approach and field modulation. With the use of this method we derive the non-Markovian stochastic Liouville equation (SLE), that describes the effect of this field, and thoroughly analyze the relation of the derived SLE with equations proposed earlier. This SLE is applied to the case of subdiffusive migration in which the exact formulas for the first and second moments of spatial distribution are obtained. In the case of oscillating external field they predict unusual dependence of the first moment on oscillation phase and anomalous time behavior of field dependent contribution to the dispersion which agree with results of earlier works. Anomalous time dependence is also found in the case of a fluctuating field. The specific features of this time dependence are analyzed in detail.

  17. A Simple Density with Distance Based Initial Seed Selection Technique for K Means Algorithm

    Directory of Open Access Journals (Sweden)

    Sajidha Syed Azimuddin

    2017-01-01

    Full Text Available Open issues with respect to K means algorithm are identifying the number of clusters, initial seed concept selection, clustering tendency, handling empty clusters, identifying outliers etc. In this paper we propose a novel and a simple technique considering both density and distance of the concepts in a dataset to identify initial seed concepts for clustering. Many authors have proposed different techniques to identify initial seed concepts; but our method ensures that the initial seed concepts are chosen from different clusters that are to be generated by the clustering solution. The hallmark of our algorithm is that it is a single pass algorithm that does not require any extra parameters to be estimated. Further, our seed concepts are one among the actual concepts and not the mean of representative concepts as is the case in many other algorithms. We have implemented our proposed algorithm and compared the results with the interval based technique of Fouad Khan. We see that our method outperforms the interval based method. We have also compared our method with the original random K means and K Means++ algorithms.

  18. The control of plasma density profile in Tore Supra. Comparison of different fueling techniques

    International Nuclear Information System (INIS)

    Commaux, N.

    2007-09-01

    The behaviour of a reactor-class plasma when fuelled using the existing techniques (gas puffing, supersonic molecular beam injection and pellet injection) is still very difficult to foresee. The present work has been initiated on Tore Supra in order to extrapolate the consequences of the different fuelling systems on ITER. Two main topics have been studied: the comparison of the plasma behaviour when fuelled using the different techniques at high Greenwald density fractions and the study of the homogenization following a pellet injection (main fuelling technique for ITER burning plasmas). The experiments at high Greenwald density fractions performed on Tore Supra showed that the plasma behaviour is very dependent on the fuelling method. The plasma energy confinement is following the scaling laws determined at low density when fuelled using pellet injection. which is better than for gas puffing and SMBI. both inducing a significant confinement loss. This behaviour is nor related to a transport modification: the ratio between effective diffusion and convection is similar to the pellet case. The difference between these shots is related only to the position of the matter source (at the edge for gas and close to the center for pellets). The study concerning the homogenization phenomena following a pellet injection aims mainly to study the ∇B-drift effect that expels the mater deposited by a pellet toward the low field side. A new phenomenon. which appears to be particularly important for the ∇B-drift during low field side injections. was then discovered: the influence of magnetic surfaces with an integer-valued safety factor (q). When the mater drifting toward low field side crosses an integer q surface. it experiences an important braking effect which stops the drift motion. It implies that the pellet material is mainly deposited on the last integer q surface crossed by the pellet during its injection. This study allows also to determine that the

  19. Progress Report on Alloy 617 Time Dependent Allowables

    Energy Technology Data Exchange (ETDEWEB)

    Wright, Julie Knibloe [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-06-01

    Time dependent allowable stresses are required in the ASME Boiler and Pressure Vessel Code for design of components in the temperature range where time dependent deformation (i.e., creep) is expected to become significant. There are time dependent allowable stresses in Section IID of the Code for use in the non-nuclear construction codes, however, there are additional criteria that must be considered in developing time dependent allowables for nuclear components. These criteria are specified in Section III NH. St is defined as the lesser of three quantities: 100% of the average stress required to obtain a total (elastic, plastic, primary and secondary creep) strain of 1%; 67% of the minimum stress to cause rupture; and 80% of the minimum stress to cause the initiation of tertiary creep. The values are reported for a range of temperatures and for time increments up to 100,000 hours. These values are determined from uniaxial creep tests, which involve the elevated temperature application of a constant load which is relatively small, resulting in deformation over a long time period prior to rupture. The stress which is the minimum resulting from these criteria is the time dependent allowable stress St. In this report data from a large number of creep and creep-rupture tests on Alloy 617 are analyzed using the ASME Section III NH criteria. Data which are used in the analysis are from the ongoing DOE sponsored high temperature materials program, form Korea Atomic Energy Institute through the Generation IV VHTR Materials Program and historical data from previous HTR research and vendor data generated in developing the alloy. It is found that the tertiary creep criterion determines St at highest temperatures, while the stress to cause 1% total strain controls at low temperatures. The ASME Section III Working Group on Allowable Stress Criteria has recommended that the uncertainties associated with determining the onset of tertiary creep and the lack of significant

  20. Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, E.

    1966-03-15

    The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 {+-} 0.3 {mu}s has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 {mu}s. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 {+-}2.4 {mu}s. The approach to the equilibrium spectrum takes place with a time constant of 33 {+-}4 {mu}s, and the equilibrium has been established after about 200 {mu}s. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time.

  1. Time-dependent non-equilibrium dielectric response in QM/continuum approaches

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Feizhi; Lingerfelt, David B.; Li, Xiaosong, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Mennucci, Benedetta, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

    2015-01-21

    The Polarizable Continuum Models (PCMs) are some of the most inexpensive yet successful methods for including the effects of solvation in quantum-mechanical calculations of molecular systems. However, when applied to the electronic excitation process, these methods are restricted to dichotomously assuming either that the solvent has completely equilibrated with the excited solute charge density (infinite-time limit), or that it retains the configuration that was in equilibrium with the solute prior to excitation (zero-time limit). This renders the traditional PCMs inappropriate for resolving time-dependent solvent effects on non-equilibrium solute electron dynamics like those implicated in the instants following photoexcitation of a solvated molecular species. To extend the existing methods to this non-equilibrium regime, we herein derive and apply a new formalism for a general time-dependent continuum embedding method designed to be propagated alongside the solute’s electronic degrees of freedom in the time domain. Given the frequency-dependent dielectric constant of the solvent, an equation of motion for the dielectric polarization is derived within the PCM framework and numerically integrated simultaneously with the time-dependent Hartree fock/density functional theory equations. Results for small molecular systems show the anticipated dipole quenching and electronic state dephasing/relaxation resulting from out-of-phase charge fluctuations in the dielectric and embedded quantum system.

  2. Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water

    International Nuclear Information System (INIS)

    Moeller, E.

    1966-03-01

    The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 ± 0.3 μs has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 μs. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 ±2.4 μs. The approach to the equilibrium spectrum takes place with a time constant of 33 ±4 μs, and the equilibrium has been established after about 200 μs. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time

  3. The Bloch wave operator: generalizations and applications: II. The time-dependent case

    Energy Technology Data Exchange (ETDEWEB)

    Jolicard, Georges [Observatoire de Besancon (UMR-CNRS 6091), Universite de Franche-Comte, 41 bis, Avenue de l' Observatoire, 25000 Besancon (France); Killingbeck, John P [Observatoire de Besancon (UMR-CNRS 6091), Universite de Franche-Comte, 41 bis, Avenue de l' Observatoire, 25000 Besancon (France); Mathematics Department, University of Hull, Hull HU6 7RX (United Kingdom)

    2003-10-10

    Part II of the review shows how the stationary Bloch wave operator of part I can be suitably modified to give a time-dependent wave operator. This operator makes it possible to use a relatively small active space in order to describe the dynamical processes which occur in quantum mechanical systems which have a time-dependent Hamiltonian. A close study is made of the links between the time-dependent and time-independent wave operators at the adiabatic limit; the analysis clarifies the way in which the wave operator formalism allows the time evolution of a system or a wave packet to be described in terms of a fast evolution inside the active space together with weak transitions out of this space which can be treated by perturbation methods. Two alternative wave operator equations of motion are derived and analysed. The first one is a non-linear differential equation in the usual Hilbert space; the second one is a differential equation in an extended Hilbert space with an extra time variable added and becomes equivalent to the usual Bloch equation when the Floquet Hamiltonian is taken in place of the ordinary Hamiltonian. A study is made of the close relationships between the time-dependent wave operator formalism, the Floquet theory and the (t, t') theory. Some original methods of solution of the two forms of wave operator equation are proposed and lead to new techniques of integration for the time-dependent Schroedinger equation (e.g., the generalized Green equation procedure). Mixed procedures involving both the time-independent and time-dependent wave operators are shown to be applicable to the internal eigenstate problem for large complex matrices. A detailed account is given of the description of inelastic and photoreactive processes by means of the time-dependent wave operator formalism, with particular attention to laser-molecule interactions. The emphasis is on projection operator techniques, with special attention being given to the method of selection

  4. Recent activities on nuclear and electron density study by diffraction technique

    International Nuclear Information System (INIS)

    Noda, Yukio

    2005-01-01

    Advanced structure analysis is to know the detail structures in a crystal as atomic and electronic level and also to know the relation between the crystal structure and physical properties of the material. In this talk, I will emphasize the importance of the role of neutron single crystal experiments. As one of the examples, the comparison of electron density observed by x-ray crystal structure analysis and nuclear distribution observed by neutron structure analysis, especially in the hydrogen bond system, will be given. As a result, we found a large electronic polarization in a hydrogen atom, which plays an important role for the antiferroelectric phase transition. Other examples are the direct measurements of d-electron orbital using neutron magnetic structure analyses. MnF 2 (d 5 ) and Nd 2 CuO 4 (d 1 ) are examples. Finally, a π-electron distribution in an organic crystal using the similar technique will be shown

  5. Consolidation of titanium matrix composites to maximum density by different hot pressing techniques

    International Nuclear Information System (INIS)

    Montealegre Melendez, I.; Neubauer, E.; Danninger, H.

    2010-01-01

    In this present work, TiMMCs were manufactured through conventional and inductive hot pressing techniques. The starting materials were two titanium based powders as metal matrices, and two types of reinforcements, carbon nanofibres and nano-micro-boron particles. After several manufacturing runs with varying parameters, especially, optimized hot pressing parameters, the titanium compacts were characterized. Density and hardness measurements, chemical analyses and microstructural studies were conducted. The two objectives of this work were achieved. On one hand the influence, in the properties of TiMMCs, of the starting materials as matrix powder and reinforcements was determined. Higher content of impurities from the starting materials affected the hardness and the microstructure of the composites, independently of the manufacturing process. On another hand, the study of variations of the manufacturing process as temperature of consolidation and soaking time was reported. Higher densification was obtained at higher consolidation temperature; however, reaction between the matrix and the carbonaceous reinforcement was detected.

  6. A study of shear sprays using probability density function techniques and laser-based diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Gitahi, A.; Kioni, P.N. [Jomo Kenyatta University of Agriculture and Technology (Kenya). Department of Mechanical Engineering

    2009-07-01

    Presented in this paper are preliminary experimental results from investigations carried out on a two-dimensional shear spray. These results are part of ongoing research of combustion in shear flows. Among the objectives is to include the effects of droplet-droplet interactions and turbulent dispersion. In the numerical work, use is made of Probability Density Function (pdf) techniques owing to the large dimensionality of the spray problem. For the experimental work, a burner has been developed and laser-based experiments carried out on it to characterize the spray. The results capture velocity evolution and droplet size distributions. At this stage a water spray is used, to bring out the quality of the burner as a precursor to spray combustion investigations in the ongoing research. (orig.)

  7. Pricing multi-asset financial derivatives with time-dependent parameters—Lie algebraic approach

    Directory of Open Access Journals (Sweden)

    C. F. Lo

    2002-01-01

    Full Text Available We present a Lie algebraic technique for the valuation of multi-asset financial derivatives with time-dependent parameters. Exploiting the dynamical symmetry of the pricing partial differential equations of the financial derivatives, the new method enables us to derive analytical closed-form pricing formulae very straightforwardly. We believe that this new approach will provide an efficient and easy-to-use method for the valuation of financial derivatives.

  8. Determination of relaxation modulus of time-dependent materials using neural networks

    Science.gov (United States)

    Aulova, Alexandra; Govekar, Edvard; Emri, Igor

    2017-08-01

    Health monitoring systems for plastic based structures require the capability of real time tracking of changes in response to the time-dependent behavior of polymer based structures. The paper proposes artificial neural networks as a tool of solving inverse problem appearing within time-dependent material characterization, since the conventional methods are computationally demanding and cannot operate in the real time mode. Abilities of a Multilayer Perceptron (MLP) and a Radial Basis Function Neural Network (RBFN) to solve ill-posed inverse problems on an example of determination of a time-dependent relaxation modulus curve segment from constant strain rate tensile test data are investigated. The required modeling data composed of strain rate, tensile and related relaxation modulus were generated using existing closed-form solution. Several neural networks topologies were tested with respect to the structure of input data, and their performance was compared to an exponential fitting technique. Selected optimal topologies of MLP and RBFN were tested for generalization and robustness on noisy data; performance of all the modeling methods with respect to the number of data points in the input vector was analyzed as well. It was shown that MLP and RBFN are capable of solving inverse problems related to the determination of a time dependent relaxation modulus curve segment. Particular topologies demonstrate good generalization and robustness capabilities, where the topology of RBFN with data provided in parallel proved to be superior compared to other methods.

  9. Performance evaluation of drip-fertigated cotton grown under different plant densities using nuclear techniques

    International Nuclear Information System (INIS)

    Janat, M.; Kalhout, A.

    2007-04-01

    Field experiment was conducted over two growing seasons to assess different planting densities of cotton variety Aleppo 118 (71.000, 57.000, 48.000, 41.000, 33.500 plants /ha), and two irrigation systems; one irrigation line per one planting row and one irrigation line per two planting rows. Nitrogen fertilizer (120 kg N/ha) as Urea (46% N) was injected through the irrigation system in six equally split applications. A labeled area (1.0 m 2 ) was established for the labeled sub plots and labeled Urea was applied to the labeled sub plots in the same manner as for unlabeled N fertilizer. Irrigation scheduling was accomplished using the direct method of neutron scattering technique. Irrigation was determined when the soil moisture content in the active root depth reached almost 80% of the field capacity. The amount of water applied for one line / one row were 6738 and 9149 m 3 /ha, whereas, for one line/two rows were 7489 and 12653 m 3 / ha for the two growing seasons 2004 and 2005 respectively. The objectives of the experiment were to evaluate the effect of different planting densities and two irrigation system on cotton yield, lint properties, dry matter yield, N-uptake, chlorophyll content and leaf area. The experimental design was randomized block design with 6 replications for each irrigation method. Results revealed that no significant differences between all different plant densities were recorded for all growth parameters tested in this study such as seed cotton yield, dry matter yield, lint properties, chlorophyll content and leaf area.(author)

  10. Rotating Hele-Shaw cell with a time-dependent angular velocity

    Science.gov (United States)

    Anjos, Pedro H. A.; Alvarez, Victor M. M.; Dias, Eduardo O.; Miranda, José A.

    2017-12-01

    Despite the large number of existing studies of viscous flows in rotating Hele-Shaw cells, most investigations analyze rotational motion with a constant angular velocity, under vanishing Reynolds number conditions in which inertial effects can be neglected. In this work, we examine the linear and weakly nonlinear dynamics of the interface between two immiscible fluids in a rotating Hele-Shaw cell, considering the action of a time-dependent angular velocity, and taking into account the contribution of inertia. By using a generalized Darcy's law, we derive a second-order mode-coupling equation which describes the time evolution of the interfacial perturbation amplitudes. For arbitrary values of viscosity and density ratios, and for a range of values of a rotational Reynolds number, we investigate how the time-dependent angular velocity and inertia affect the important finger competition events that traditionally arise in rotating Hele-Shaw flows.

  11. Comparison of volatility function technique for risk-neutral densities estimation

    Science.gov (United States)

    Bahaludin, Hafizah; Abdullah, Mimi Hafizah

    2017-08-01

    Volatility function technique by using interpolation approach plays an important role in extracting the risk-neutral density (RND) of options. The aim of this study is to compare the performances of two interpolation approaches namely smoothing spline and fourth order polynomial in extracting the RND. The implied volatility of options with respect to strike prices/delta are interpolated to obtain a well behaved density. The statistical analysis and forecast accuracy are tested using moments of distribution. The difference between the first moment of distribution and the price of underlying asset at maturity is used as an input to analyze forecast accuracy. RNDs are extracted from the Dow Jones Industrial Average (DJIA) index options with a one month constant maturity for the period from January 2011 until December 2015. The empirical results suggest that the estimation of RND using a fourth order polynomial is more appropriate to be used compared to a smoothing spline in which the fourth order polynomial gives the lowest mean square error (MSE). The results can be used to help market participants capture market expectations of the future developments of the underlying asset.

  12. Quantum trajectories for time-dependent adiabatic master equations

    Science.gov (United States)

    Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

    2018-02-01

    We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

  13. Characterizing time-dependent mechanics in metallic MEMS

    Directory of Open Access Journals (Sweden)

    Geers M.G.D.

    2010-06-01

    Full Text Available Experiments for characterization of time-dependent material properties in free-standing metallic microelectromechanical system (MEMS pose challenges: e.g. fabrication and handling (sub-μm sized specimens, control and measurement of sub-μN loads and sub-μm displacements over long periods and various temperatures [1]. A variety of experimental setups have been reported each having their pros and cons. One example is a micro-tensile tester with an ingenious electro-static specimen gripping system [2] aiding simple specimen design giving good results at μN and sub-μm levels, but without in-situ full-field observations. Other progressive examples assimilate the specimen, MEMS actuators and load cells on a single chip [3,4] yielding significant results at nN and nm levels with in-situ TEM/SEM observability, though not without complications: complex load actuator/sensor calibration per chip, measures to reduce fabrication failure and unfeasible cofabrication on wafers with commercial metallic MEMS. This work aims to overcome these drawbacks by developing experimental methods with high sensitivity, precision and in-situ full-field observation capabilities. Moreover, these should be applicable to simple free-standing metallic MEMS that can be co-fabricated with commercial devices. These methods will then serve in systematic studies into size-effects in time-dependent material properties. First a numeric-experimental method is developed. It characterizes bending deformation of onwafer μm-sized aluminum cantilevers. A specially designed micro-clamp is used to mechanically apply a constant precise deflection of the beam (zres <50 nm for a prolonged period, see fig. 1. After this period, the deflection by the micro-clamp is removed. Full-field height maps with the ensuing deformation are measured over time with confocal optical profilometry (COP. This yields the tip deflection as function of time with ~3 nm precision, see fig.2. To extract material

  14. Time-dependent radiation dose estimations during interplanetary space flights

    Science.gov (United States)

    Dobynde, M. I.; Shprits, Y.; Drozdov, A.

    2015-12-01

    Time-dependent radiation dose estimations during interplanetary space flights 1,2Dobynde M.I., 2,3Drozdov A.Y., 2,4Shprits Y.Y.1Skolkovo institute of science and technology, Moscow, Russia 2University of California Los Angeles, Los Angeles, USA 3Lomonosov Moscow State University Skobeltsyn Institute of Nuclear Physics, Moscow, Russia4Massachusetts Institute of Technology, Cambridge, USASpace radiation is the main restriction for long-term interplanetary space missions. It induces degradation of external components and propagates inside providing damage to internal environment. Space radiation particles and induced secondary particle showers can lead to variety of damage to astronauts in short- and long- term perspective. Contribution of two main sources of space radiation- Sun and out-of-heliosphere space varies in time in opposite phase due to the solar activity state. Currently the only habituated mission is the international interplanetary station that flights on the low Earth orbit. Besides station shell astronauts are protected with the Earth magnetosphere- a natural shield that prevents significant damage for all humanity. Current progress in space exploration tends to lead humanity out of magnetosphere bounds. With the current study we make estimations of spacecraft parameters and astronauts damage for long-term interplanetary flights. Applying time dependent model of GCR spectra and data on SEP spectra we show the time dependence of the radiation in a human phantom inside the shielding capsule. We pay attention to the shielding capsule design, looking for an optimal geometry parameters and materials. Different types of particles affect differently on the human providing more or less harm to the tissues. Incident particles provide a large amount of secondary particles while propagating through the shielding capsule. We make an attempt to find an optimal combination of shielding capsule parameters, namely material and thickness, that will effectively decrease

  15. Timing-dependent actions of NGF required for cell differentiation.

    Directory of Open Access Journals (Sweden)

    Jaehoon Chung

    Full Text Available BACKGROUND: Continuous NGF stimulation induces PC12 cell differentiation. However, why continuous NGF stimulation is required for differentiation is unclear. In this study, we investigated the underlying mechanisms of the timing-dependent requirement of NGF action for cell differentiation. METHODOLOGY/PRINCIPAL FINDINGS: To address the timing-dependency of the NGF action, we performed a discontinuous stimulation assay consisting of a first transient stimulation followed by an interval and then a second sustained stimulation and quantified the neurite extension level. Consequently, we observed a timing-dependent action of NGF on cell differentiation, and discontinuous NGF stimulation similarly induced differentiation. The first stimulation did not induce neurite extension, whereas the second stimulation induced fast neurite extension; therefore, the first stimulation is likely required as a prerequisite condition. These observations indicate that the action of NGF can be divided into two processes: an initial stimulation-driven latent process and a second stimulation-driven extension process. The latent process appears to require the activities of ERK and transcription, but not PI3K, whereas the extension-process requires the activities of ERK and PI3K, but not transcription. We also found that during the first stimulation, the activity of NGF can be replaced by PACAP, but not by insulin, EGF, bFGF or forskolin; during the second stimulation, however, the activity of NGF cannot be replaced by any of these stimulants. These findings allowed us to identify potential genes specifically involved in the latent process, rather than in other processes, using a microarray. CONCLUSIONS/SIGNIFICANCE: These results demonstrate that NGF induces the differentiation of PC12 cells via mechanically distinct processes: an ERK-driven and transcription-dependent latent process, and an ERK- and PI3K-driven and transcription-independent extension process.

  16. Time-Dependent Neutron and Photon Dose-Field Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wooten, Hasani Omar [Georgia Inst. of Technology, Atlanta, GA (United States)

    2005-08-01

    A unique tool is developed that allows the user to model physical representations of complicated glovebox facilities in two dimensions and determine neutral-particle flux and ambient dose-equivalent fields throughout that geometry. The Pandemonium code, originally designed to determine flux and dose-rates only, is improved to include realistic glovebox geometries, time-dependent source and detector positions, time-dependent shielding thickness calculations, time-integrated doses, a representative criticality accident scenario based on time-dependent reactor kinetics, and more rigorous photon treatment. A primary benefit of this work has been an extensive analysis and improvement of the photon model that is not limited to the application described in this thesis. The photon model has been extended in energy range to 10 MeV to include photons from fission and new photon buildup factors have been included that account for the effects of photon buildup at slant-path thicknesses as a function of angle, where the mean free path thickness has been preserved. The overall system of codes is user-friendly and it is directly applicable to facilities such as the plutonium facility at Los Alamos National Laboratory, where high-intensity neutron and photon emitters are regularly used. The codes may be used to determine a priori doses for given work scenarios in an effort to supply dose information to process models which will in turn assist decision makers on ensuring as low as reasonably achievable (ALARA) compliance. In addition, coupling the computational results of these tools with the process model visualization tools will help to increase worker safety and radiological safety awareness.

  17. TIME-DEPENDENT MODELS OF FLARES FROM SAGITTARIUS A*

    International Nuclear Information System (INIS)

    Dodds-Eden, Katie; Genzel, Reinhard; Gillessen, Stefan; Eisenhauer, Frank; Sharma, Prateek; Quataert, Eliot; Porquet, Delphine

    2010-01-01

    The emission from Sgr A*, the supermassive black hole in the Galactic Center, shows order of magnitude variability ('flares') a few times a day that is particularly prominent in the near-infrared (NIR) and X-rays. We present a time-dependent model for these flares motivated by the hypothesis that dissipation of magnetic energy powers the flares. We show that episodic magnetic reconnection can occur near the last stable circular orbit in time-dependent magnetohydrodynamic simulations of black hole accretion-the timescales and energetics of these events are broadly consistent with the flares from Sgr A*. Motivated by these results, we present a spatially one-zone time-dependent model for the electron distribution function in flares, including energy loss due to synchrotron cooling and adiabatic expansion. Synchrotron emission from transiently accelerated particles can explain the NIR/X-ray light curves and spectra of a luminous flare observed on 2007 April 4. A significant decrease in the magnetic field strength during the flare (coincident with the electron acceleration) is required to explain the simultaneity and symmetry of the simultaneous light curves. Our models predict that the NIR and X-ray spectral indices are related by Δα ≅ 0.5 (where νF ν ∝ ν α ) and that there is only modest variation in the spectral index during flares. We also explore implications of this model for longer wavelength (radio-submillimeter) emission seemingly associated with X-ray and NIR flares; we argue that a few hour decrease in the submillimeter emission is a more generic consequence of large-scale magnetic reconnection than delayed radio emission from adiabatic expansion.

  18. Filter frequency response of time dependent signal using Laplace transform

    Energy Technology Data Exchange (ETDEWEB)

    Shestakov, Aleksei I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2018-01-16

    We analyze the effect a filter has on a time dependent signal x(t). If X(s) is the Laplace transform of x and H (s) is the filter Transfer function, the response in frequency space is X (s) H (s). Consequently, in real space, the response is the convolution (x*h) (t), where hi is the Laplace inverse of H. Effects are analyzed and analytically for functions such as (t/tc)2 e-t/t$_c$, where tc = const. We consider lowpass, highpass and bandpass filters.

  19. Shapes and dynamics from the time-dependent mean field

    International Nuclear Information System (INIS)

    Stevenson, P.D.; Goddard, P.M.; Rios, A.

    2015-01-01

    Explaining observed properties in terms of underlying shape degrees of freedom is a well-established prism with which to understand atomic nuclei. Self-consistent mean-field models provide one tool to understand nuclear shapes, and their link to other nuclear properties and observables. We present examples of how the time-dependent extension of the mean-field approach can be used in particular to shed light on nuclear shape properties, particularly looking at the giant resonances built on deformed nuclear ground states, and at dynamics in highly-deformed fission isomers. Example calculations are shown of 28 Si in the first case, and 240 Pu in the latter case

  20. Time-Dependent Mean-Field Games with Logarithmic Nonlinearities

    KAUST Repository

    Gomes, Diogo A.

    2015-10-06

    In this paper, we prove the existence of classical solutions for time-dependent mean-field games with a logarithmic nonlinearity and subquadratic Hamiltonians. Because the logarithm is unbounded from below, this nonlinearity poses substantial mathematical challenges that have not been addressed in the literature. Our result is proven by recurring to a delicate argument which combines Lipschitz regularity for the Hamilton-Jacobi equation with estimates for the nonlinearity in suitable Lebesgue spaces. Lipschitz estimates follow from an application of the nonlinear adjoint method. These are then combined with a priori bounds for solutions of the Fokker-Planck equation and a concavity argument for the nonlinearity.

  1. The time-dependent prize-collecting arc routing problem

    DEFF Research Database (Denmark)

    Black, Dan; Eglese, Richard; Wøhlk, Sanne

    2013-01-01

    A new problem is introduced named the Time-Dependent Prize-Collecting Arc Routing Problem (TD-PARP). It is particularly relevant to situations where a transport manager has to choose between a number of full truck load pick-ups and deliveries on a road network where travel times change...... with the time of day. Two metaheuristic algorithms, one based on Variable Neighborhood Search and one based on Tabu Search, are proposed and tested for a set of benchmark problems, generated from real road networks and travel time information. Both algorithms are capable of finding good solutions, though...

  2. Numerical solution of time dependent neutron transport equation. An application

    International Nuclear Information System (INIS)

    Barroso, Dalton Ellery Girao

    2000-01-01

    In this work we show a simple method to solve numerically the time-dependent neutron transport equation which is a simple extension of the numerical methods used to solve the time-independent static transport equation. This is possible because the time-discretized transport equation has the same form as the time-independent transport equation, with only some additional terms. A general outline of the method is given and used to evaluate the neutron flux in a microexplosion calculation of a highly compressed micro fissile system composed by DT-Pu-Be microsphere. (author)

  3. Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas

    International Nuclear Information System (INIS)

    Dufty, James W.

    2007-01-01

    This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.

  4. Evaluation of design safety factors for time-dependent buckling

    International Nuclear Information System (INIS)

    Stone, C.M.; Nickell, R.E.

    1977-02-01

    The ASME Boiler and Pressure Vessel Code rules concerning time-dependent (creep) buckling for Class 1 nuclear components have recently been changed. Previous requirements for a factor of ten on service life have been replaced with a factor of safety of 1.5 on loading for load-controlled buckling. This report examines the supposed equivalence of the two rules from the standpoint of materials behavior--specifically, the secondary creep strain rate exponent. The comparison is made using results obtained numerically for an axially-loaded, cylindrical shell with varying secondary creep exponents. A computationally efficient scheme for analyzing creep buckling problems is also presented

  5. Time dependent deformation in prestressed concrete girder: Measurement and prediction

    Science.gov (United States)

    Sokal, Y. J.; Tyrer, P.

    1981-11-01

    Prestressed concrete girders which are intended for composite construction in bridges and other similar structures are often stored unloaded for some time before being placed in their final positions where top deck is being poured over. During that free storage the girders are subjected to creep and shrinkage which manifests itself through increased upward deformation usually defined as camber. The analytical estimation of this deformation is important as it controls the minimum thickness of the top deck. An attempt was made to correlate on site measurements with continuous computer modeling of the time-dependent behavior using data from recently adopted international standard for concrete structures.

  6. Time dependent modeling of non-LTE plasmas: Final report

    International Nuclear Information System (INIS)

    1988-06-01

    During the period of performance of this contract Science Applications International Corporation (SAIC) has aided Lawrence Livermore National Laboratory (LLNL) in the development of an unclassified modeling tool for studying time evolution of high temperature ionizing and recombining plasmas. This report covers the numerical code developed, (D)ynamic (D)etailed (C)onfiguration (A)ccounting (DDCA), which was written to run on the National Magnetic Fusion Energy Computing Center (NMFECC) network as well as the classified Livermore Computer Center (OCTOPUS) network. DDCA is a One-Dimensional (1D) time dependent hydrodynamic model which makes use of the non-LTE detailed atomic physics ionization model DCA. 5 refs

  7. Scattering theory for explicitely time-dependent interactions

    International Nuclear Information System (INIS)

    Perusch, M.

    1982-01-01

    Multiple ionization of hydrogen atoms has got increased attention in recent years in connection with high-power lasers. Due to the strong external electromagnetic fields, perturbation theory is no longer valid. The expression for the multiple ionization probability contains the projections of the time-dependent Hamilton operators and the Moeller operators. The main point of the present work is a proof of existence and completeness of the Moeller operators. The proof of existence and completeness is given. The final chapter contains a physical interpretation and discussion of the multiple ionization probability. (G.Q.)

  8. Interacting particle systems in time-dependent geometries

    International Nuclear Information System (INIS)

    Ali, A; Ball, R C; Grosskinsky, S; Somfai, E

    2013-01-01

    Many complex structures and stochastic patterns emerge from simple kinetic rules and local interactions, and are governed by scale invariance properties in combination with effects of the global geometry. We consider systems that can be described effectively by space–time trajectories of interacting particles, such as domain boundaries in two-dimensional growth or river networks. We study trajectories embedded in time-dependent geometries, and the main focus is on uniformly expanding or decreasing domains for which we obtain an exact mapping to simple fixed domain systems while preserving the local scale invariance properties. This approach was recently introduced in Ali et al (2013 Phys. Rev. E 87 020102(R)) and here we provide a detailed discussion on its applicability for self-affine Markovian models, and how it can be adapted to self-affine models with memory or explicit time dependence. The mapping corresponds to a nonlinear time transformation which converges to a finite value for a large class of trajectories, enabling an exact analysis of asymptotic properties in expanding domains. We further provide a detailed discussion of different particle interactions and generalized geometries. All our findings are based on exact computations and are illustrated numerically for various examples, including Lévy processes and fractional Brownian motion. (paper)

  9. Entanglement entropy with a time-dependent Hamiltonian

    Science.gov (United States)

    Sivaramakrishnan, Allic

    2018-03-01

    The time evolution of entanglement tracks how information propagates in interacting quantum systems. We study entanglement entropy in CFT2 with a time-dependent Hamiltonian. We perturb by operators with time-dependent source functions and use the replica trick to calculate higher-order corrections to entanglement entropy. At first order, we compute the correction due to a metric perturbation in AdS3/CFT2 and find agreement on both sides of the duality. Past first order, we find evidence of a universal structure of entanglement propagation to all orders. The central feature is that interactions entangle unentangled excitations. Entanglement propagates according to "entanglement diagrams," proposed structures that are motivated by accessory spacetime diagrams for real-time perturbation theory. To illustrate the mechanisms involved, we compute higher-order corrections to free fermion entanglement entropy. We identify an unentangled operator, one which does not change the entanglement entropy to any order. Then, we introduce an interaction and find it changes entanglement entropy by entangling the unentangled excitations. The entanglement propagates in line with our conjecture. We compute several entanglement diagrams. We provide tools to simplify the computation of loop entanglement diagrams, which probe UV effects in entanglement propagation in CFT and holography.

  10. FRANTIC: a computer code for time dependent unavailability analysis

    International Nuclear Information System (INIS)

    Vesely, W.E.; Goldberg, F.F.

    1977-03-01

    The FRANTIC computer code evaluates the time dependent and average unavailability for any general system model. The code is written in FORTRAN IV for the IBM 370 computer. Non-repairable components, monitored components, and periodically tested components are handled. One unique feature of FRANTIC is the detailed, time dependent modeling of periodic testing which includes the effects of test downtimes, test overrides, detection inefficiencies, and test-caused failures. The exponential distribution is used for the component failure times and periodic equations are developed for the testing and repair contributions. Human errors and common mode failures can be included by assigning an appropriate constant probability for the contributors. The output from FRANTIC consists of tables and plots of the system unavailability along with a breakdown of the unavailability contributions. Sensitivity studies can be simply performed and a wide range of tables and plots can be obtained for reporting purposes. The FRANTIC code represents a first step in the development of an approach that can be of direct value in future system evaluations. Modifications resulting from use of the code, along with the development of reliability data based on operating reactor experience, can be expected to provide increased confidence in its use and potential application to the licensing process

  11. Time-dependent strains and stresses in a pumpkin balloon

    Science.gov (United States)

    Gerngross, T.; Xu, Y.; Pellegrino, S.

    This paper presents a study of pumpkin-shaped superpressure balloons consisting of gores made from a thin polymeric film attached to high stiffness meridional tendons This type of design is being used for the NASA ULDB balloons The gore film shows considerable time-dependent stress relaxation whereas the behaviour of the tendons is essentially time-independent Upon inflation and pressurization the instantaneous i e linear-elastic strain and stress distributions in the film show significantly higher values in the meridional direction However over time and due to the biaxial visco-elastic stress relaxation of the the gore material the em hoop strains increase and the em meridional stresses decrease whereas the em remaining strain and stress components remain substantially unchanged These results are important for a correct assessment of the structural integrity of a pumpkin balloon in a long-duration mission both in terms of the material performance and the overall stability of the shape of the balloon An experimental investigation of the time dependence of the biaxial strain distribution in the film of a 4 m diameter 48 gore pumpkin balloon is presented The inflated shape of selected gores has been measured using photogrammetry and the time variation in strain components at some particular points of these gores has been measured under constant pressure and temperature The results show good correlation with a numerical study using the ABAQUS finite-element package that includes a widely used model of

  12. Time-dependent patterns in quasivertical cylindrical binary convection

    Science.gov (United States)

    Alonso, Arantxa; Mercader, Isabel; Batiste, Oriol

    2018-02-01

    This paper reports on numerical investigations of the effect of a slight inclination α on pattern formation in a shallow vertical cylindrical cell heated from below for binary mixtures with a positive value of the Soret coefficient. By using direct numerical simulation of the three-dimensional Boussinesq equations with Soret effect in cylindrical geometry, we show that a slight inclination of the cell in the range α ≈0.036 rad =2∘ strongly influences pattern selection. The large-scale shear flow (LSSF) induced by the small tilt of gravity overcomes the squarelike arrangements observed in noninclined cylinders in the Soret regime, stratifies the fluid along the direction of inclination, and produces an enhanced separation of the two components of the mixture. The competition between shear effects and horizontal and vertical buoyancy alters significantly the dynamics observed in noninclined convection. Additional unexpected time-dependent patterns coexist with the basic LSSF. We focus on an unsual periodic state recently discovered in an experiment, the so-called superhighway convection state (SHC), in which ascending and descending regions of fluid move in opposite directions. We provide numerical confirmation that Boussinesq Navier-Stokes equations with standard boundary conditions contain the essential ingredients that allow for the existence of such a state. Also, we obtain a persistent heteroclinic structure where regular oscillations between a SHC pattern and a state of nearly stationary longitudinal rolls take place. We characterize numerically these time-dependent patterns and investigate the dynamics around the threshold of convection.

  13. Time-dependent penetrative mixed convection in a porous layer

    International Nuclear Information System (INIS)

    Jendoubi, S.; Kulacki, F.A.

    1997-01-01

    In the last few decades, heat and mass transfer in porous media have been studied extensively by many investigators. The main motivations behind these studies were the wide range of applications and the interaction of multiple processes. Examples include geothermal energy production, drying of porous media, high level nuclear waste disposal, and energy-related engineering technologies. Here, a general two-dimensional, time-dependent model has been developed to investigate the transfer of heat and mass in a liquid saturated porous layer locally heated from above. Both free and mixed convection are considered. For mixed convection an eternal flow is assumed to enter the two-dimensional domain in the horizontal direction. At a finite segment of the top wall, two types of heat sources are applied: a constant flux heat source and a time varying heat, constant flux source. The latter is a representation of heat released by spent nuclear fuel in a mined repository located above the layer. Both time-dependent and steady solutions of the flow and temperature fields are obtained. For natural convection, the effects of Rayleigh number on the Nusselt number are obtained. For mixed convection, the effects of both Rayleigh and Peclet numbers are studied. In addition, the effects of the aspect ratio, as well as the length of the heated zone are examined

  14. Time Dependent Relative Risks in Life Insurance Medical Underwriting.

    Science.gov (United States)

    Kneepkens, Robert F

    2015-01-01

    Introduction .- Life insurance medicine focuses on mortality hazards in specified periods. People are free to insure their lives for shorter or longer terms. Because the chosen terms range from 1 year to a life time, life insurers have to take into account the fact that the predictive value of risk indicators can and will change over time. The time a risk indicator keeps its predictive value, will be dependent on its biological effects, volatility, and treatability. For a given applicant this implies that the relative hazard (RH) calculated for his/her medical condition should be dependent on the term of the insurance. The main objective of this study is to determine if some commonly used risk indicators - previously used to study age dependency of relative risks - have a predictive value that increases with the observation period. (1) Methods .- This population-based cohort study uses NHANES-data files from the Third National Health and Nutrition Examination Survey (NHANES III) and the NHANES Linked Mortality Files 2010. Only participants aged 20 to 69 that were examined in mobile examination centers, without a history of some prevalent high risk diseases were included. The observed mortality was compared to the expected mortality in a Generalized Linear Model (GLM) with Poisson error structure with two reference populations, which both can serve as preferred reference for life insurers: The United States Life Tables 2008 (USLT) and the 2008 Valuation Basic Tables (VBT) based on the insured population of 35 US Life insurers. The time dependency of the RHs of the systolic blood pressure (SBP), aspartate aminotransferase (ASAT), lactate dehydrogenase (LDH), serum albumin and albuminuria, was assessed, with correction for ethnicity, household income, history of diabetes mellitus, BMI and serum cholesterol. To be able to compare the results with the results of the Age Dependency Study (ADS), the same data, risk indicators, statistical analysis method, and the

  15. Simulation of Time-Dependent P3 Equations Using a Semi-Analog Medium

    International Nuclear Information System (INIS)

    Hadad, K.; Pirouzmand, A.; Suh, Kune Y.

    2010-01-01

    A wide variety of numerical methods have been introduced to solve the neutron transport equation for reactor calculations. With the state-of-the-art computer technology, successful implementation of higher-order approximation of transport methods (P N , S N , MOC, etc.) may now be feasible. Although these methods have been adaptable to code parallelization techniques, the computational expense remains a significant obstacle and thwarts their implementation in a whole-core, time-dependent methodology. A novel method to remove this problem is based on the method of cellular neural networks (CNN) coupling with the PN method. Parallel data processing in CNN reduces the processing time and makes it possible to solve the time dependent models of neutron transport equation in real time

  16. Time-dependent Hartree-Fock studies of the dynamical fusion threshold

    Directory of Open Access Journals (Sweden)

    Nakatsukasa Takashi

    2012-12-01

    Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiatecki’s macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.

  17. A COKOSNUT code for the control of the time-dependent Kohn-Sham model

    Science.gov (United States)

    Sprengel, M.; Ciaramella, G.; Borzì, A.

    2017-05-01

    Optimal control of multi-electron systems is considered in the framework of the time-dependent density functional theory. For this purpose, the MATLAB package COKOSNUT is presented that aims at solving optimal quantum control problems governed by the Kohn-Sham equation. This package includes a robust globalized nonlinear conjugate gradient scheme and an efficient splitting procedure for the numerical integration of the nonlinear Kohn-Sham equations in two dimensions. Results of numerical experiments demonstrate the ability of the COKOSNUT code in computing accurate optimal controls.

  18. Exact solution of the generalized time-dependent Jaynes-Cummings Hamiltonian

    International Nuclear Information System (INIS)

    Gruver, J.L.; Aliaga, J.; Cerdeira, H.A.; Proto, A.N.

    1993-04-01

    A time-dependent generalization of the Jaynes-Cummings Hamiltonian is studied using the maximum entropy formalism. The approach, related to a semi-Lie algebra, allows to find three different sets of physical relevant operators which describe the dynamics of the system for any temporal dependence. It is shown how the initial conditions of the operators are determined via the maximum entropy principle density operator, where the inclusion of the temperature turns the description of the problem into a thermodynamical one. The generalized time-independent Jaynes-Cummings Hamiltonian is exactly solved as a particular example. (author). 14 refs

  19. Variation study on wood density of hybrid eucalyptus clones through gamma-ray attenuation technique of {sup 241}Am

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Vladimir E.; Rezende, Marcos A. de; Hormaza, Joel M. [UNESP, Botucatu, SP (Brazil). Inst. de Biociencias. Dept. de Fisica e Biofisica]. E-mails: vladimir@ibb.unesp.br; rezende@ibb.unesp.br; jmesa@ibb.unesp.br

    2007-07-01

    When wood characterization is aimed to evaluate its quality, besides the necessity of obtaining average physic characteristics, it is important to know its variations on the wood, because they can elucidate some peculiar characteristics hidden for the average values. The objective of this research was to study density variations in radial direction through the gamma-ray attenuation technique of {sup 241}Am in six different treatments: a seminal of Eucalyptus grandis; two clones of E. grandis; three clones of the hybrid E. grandis x E. urophylla. The same comparative assay was used for the six treatments. Punctual and weighted density was determined in the four sampled discs got in each trees in each treatment, through the gamma-ray attenuation technique of {sup 241}Am. The results showed that the density variations in radial direction were higher for the hybrids, increasing from the center to the extremity. The average density of wood was higher for the hybrids. The hybrids showed higher density variation in radial direction, due to production of high density wood with age increasing, which contributed to its higher average density, an aspect that was not observed in the other treatments. I was concluded that the hybrids produce wood of higher average density; however with more variation in radial direction of the trees. (author)

  20. On the time-dependent radiative transfer in photospheric plasmas

    International Nuclear Information System (INIS)

    Schultz, A.L.; Schweizer, M.A.

    1987-01-01

    The paper is the second of a series investigating time-dependent radiative transfer processes of x-rays in photospheric plasmas. A quantitative discussion is presented of analytical results derived earlier along with a comparison with Monte Carlo simulations. The geometry considered is a homogeneous plasma ball with radius R. The source is concentrated on a concentric shell with radius r 0 < R. Point sources at the centre of the ball or semi-infinite geometries are discussed as limiting cases. Diffusion profiles are given for every scattering order and the total profile appears as the sum over these individual profiles. The comparison with Monte Carlo results is used to test the accuracy of the analytical approach and to adjust the time profiles of the first few scattering orders. The analytical theory yields good results over a wide range of situations. (author)

  1. Parametric Resonance in a Time-Dependent Harmonic Oscillator

    Directory of Open Access Journals (Sweden)

    P. N. Nesterov

    2013-01-01

    Full Text Available In this paper, we study the phenomenon of appearance of new resonances in a timedependent harmonic oscillator under an oscillatory decreasing force. The studied equation belongs to the class of adiabatic oscillators and arises in connection with the spectral problem for the one-dimensional Schr¨odinger equation with Wigner–von Neumann type potential. We use a specially developed method for asymptotic integration of linear systems of differential equations with oscillatory decreasing coefficients. This method uses the ideas of the averaging method to simplify the initial system. Then we apply Levinson’s fundamental theorem to get the asymptotics for its solutions. Finally, we analyze the features of a parametric resonance phenomenon. The resonant frequencies of perturbation are found and the pointwise type of the parametric resonance phenomenon is established. In conclusion, we construct an example of a time-dependent harmonic oscillator (adiabatic oscillator in which the parametric resonances, mentioned in the paper, may occur.

  2. Fundamental Constants in Physics and their Time Dependence

    CERN Multimedia

    CERN. Geneva

    2008-01-01

    In the Standard Model of Particle Physics we are dealing with 28 fundamental constants. In the experiments these constants can be measured, but theoretically they are not understood. I will discuss these constants, which are mostly mass parameters. Astrophysical measurements indicate that the finestructure constant is not a real constant, but depends on time. Grand unification then implies also a time variation of the QCD scale. Thus the masses of the atomic nuclei and the magnetic moments of the nuclei will depend on time. I proposed an experiment, which is currently done by Prof. Haensch in Munich and his group. The first results indicate a time dependence of the QCD scale. I will discuss the theoretical implications.

  3. Development of constitutive model for composites exhibiting time dependent properties

    International Nuclear Information System (INIS)

    Pupure, L; Joffe, R; Varna, J; Nyström, B

    2013-01-01

    Regenerated cellulose fibres and their composites exhibit highly nonlinear behaviour. The mechanical response of these materials can be successfully described by the model developed by Schapery for time-dependent materials. However, this model requires input parameters that are experimentally determined via large number of time-consuming tests on the studied composite material. If, for example, the volume fraction of fibres is changed we have a different material and new series of experiments on this new material are required. Therefore the ultimate objective of our studies is to develop model which determines the composite behaviour based on behaviour of constituents of the composite. This paper gives an overview of problems and difficulties, associated with development, implementation and verification of such model

  4. Monolayer phosphorene under time-dependent magnetic field

    Science.gov (United States)

    Nascimento, J. P. G.; Aguiar, V.; Guedes, I.

    2018-02-01

    We obtain the exact wave function of a monolayer phosphorene under a low-intensity time-dependent magnetic field using the dynamical invariant method. We calculate the quantum-mechanical energy expectation value and the transition probability for a constant and an oscillatory magnetic field. For the former we observe that the Landau level energy varies linearly with the quantum numbers n and m and the magnetic field intensity B0. No transition takes place. For the latter, we observe that the energy oscillates in time, increasing linearly with the Landau level n and m and nonlinearly with the magnetic field. The (k , l) →(n , m) transitions take place only for l = m. We investigate the (0,0) →(n , 0) and (1 , l) and (2 , l) probability transitions.

  5. Two-dimensional time dependent Riemann solvers for neutron transport

    International Nuclear Information System (INIS)

    Brunner, Thomas A.; Holloway, James Paul

    2005-01-01

    A two-dimensional Riemann solver is developed for the spherical harmonics approximation to the time dependent neutron transport equation. The eigenstructure of the resulting equations is explored, giving insight into both the spherical harmonics approximation and the Riemann solver. The classic Roe-type Riemann solver used here was developed for one-dimensional problems, but can be used in multidimensional problems by treating each face of a two-dimensional computation cell in a locally one-dimensional way. Several test problems are used to explore the capabilities of both the Riemann solver and the spherical harmonics approximation. The numerical solution for a simple line source problem is compared to the analytic solution to both the P 1 equation and the full transport solution. A lattice problem is used to test the method on a more challenging problem

  6. Stirring inertia in time-dependent low Reynolds number flows

    Science.gov (United States)

    Yecko, Philip; Luchtenburg, Dirk Martin (Mark); Forgoston, Eric; Billings, Lora

    2017-11-01

    Diagnosis of a kinematic flow and its transport using Lagrangian coherent structures (LCS) based on finite-time Lyapunov exponents (FTLE) neglects dynamical effects, such as pressure, as well as dynamically important constraints, such as potential vorticity conservation. Chaotic advection, on the other hand, often neglects inertial effects, which are prominent in LCS. We present results for very low Reynolds number laboratory flows, including a Stokes double gyre, vertically sheared strain and a four roll mill. Images of tracer (dye) and FTLE fields computed from particle image velocimetry (PIV) reveal complementary sets of flow structures, giving a more complete picture of transport in these flows. We confirm by computing FTLE of an exact time-dependent Stokes flow solution and present implications of these findings for inertial object transport in flows. Support of NSF DMS-1418956 is gratefully acknoweldged.

  7. Time-Dependent Increase in Network Response to Stimulation.

    Directory of Open Access Journals (Sweden)

    Franz Hamilton

    Full Text Available In vitro neuronal cultures have become a popular method with which to probe network-level neuronal dynamics and phenomena in controlled laboratory settings. One of the key dynamics of interest in these in vitro studies has been the extent to which cultured networks display properties indicative of learning. Here we demonstrate the effects of a high frequency electrical stimulation signal in training cultured networks of cortical neurons. Networks receiving this training signal displayed a time-dependent increase in the response to a low frequency probing stimulation, particularly in the time window of 20-50 ms after stimulation. This increase was found to be statistically significant as compared to control networks that did not receive training. The timing of this increase suggests potentiation of synaptic mechanisms. To further investigate this possibility, we leveraged the powerful Cox statistical connectivity method as previously investigated by our group. This method was used to identify and track changes in network connectivity strength.

  8. Fuzzy economic production quantity model with time dependent demand rate

    Directory of Open Access Journals (Sweden)

    Susanta Kumar Indrajitsingha

    2016-09-01

    Full Text Available Background: In this paper, an economic production quantity model is considered under a fuzzy environment. Both the demand cost and holding cost are considered using fuzzy pentagonal numbers. The Signed Distance Method is used to defuzzify the total cost function. Methods: The results obtained by these methods are compared with the help of a numerical example. Sensitivity analysis is also carried out to explore the effect of changes in the values of some of the system parameters. Results and conclusions: The fuzzy EPQ model with time dependent demand rate was presented together with the possible implementation. The behavior of changes in parameters was analyzed. The possible extension of the implementation of this method was presented.

  9. Observation of Broadband Time-Dependent Rabi Shifting in Microplasmas

    International Nuclear Information System (INIS)

    Compton, Ryan; Filin, Alex; Romanov, Dmitri A.; Levis, Robert J.

    2009-01-01

    Coherent broadband radiation in the form of Rabi sidebands is observed when a ps probe laser propagates through a weakly ionized, electronically excited microplasma generated in the focus of an intense pump beam. The sidebands arise from the interaction of the probe beam with pairs of excited states of a constituent neutral atom via the probe-induced Rabi oscillation. Sideband shifting of >90 meV from the probe carrier frequency results in an effective bandwidth of 200 meV. The sidebands are controlled by the intensity and temporal profile of the probe pulse; with amplitude and shift in agreement with the predictions of a time-dependent generalized Rabi cycling model.

  10. Time-Dependent Topology of Railway Prestressed Concrete Sleepers

    Science.gov (United States)

    Li, Dan; Ngamkhanong, Chayut; Kaewunruen, Sakdirat

    2017-10-01

    The railway sleepers are very important component of railway track structure. The sleepers can be manufactured by using timber, concrete, steel or other engineered materials. Nowadays, prestressed concrete has become most commonly used type of sleepers. Prestressed concrete sleepers have longer life-cycle and lower maintenance cost than reinforced concrete sleepers. They are expected to withstand high dynamic loads and harsh environments. However, durability and long-term performance of prestressed concrete sleepers are largely dependent on creep and shrinkage responses. This study investigates the long-term behaviours of prestressed concrete sleepers and proposes the shortening and deflection diagrams. Comparison between design codes of Eurocode 2 and AS3600-2009 provides the insight into the time-dependent performance of prestressed concrete sleepers. The outcome of this paper will improve the rail maintenance and inspection criteria in order to establish appropriate sensible remote track condition monitor network in practice.

  11. Origin of the spike-timing-dependent plasticity rule

    Science.gov (United States)

    Cho, Myoung Won; Choi, M. Y.

    2016-08-01

    A biological synapse changes its efficacy depending on the difference between pre- and post-synaptic spike timings. Formulating spike-timing-dependent interactions in terms of the path integral, we establish a neural-network model, which makes it possible to predict relevant quantities rigorously by means of standard methods in statistical mechanics and field theory. In particular, the biological synaptic plasticity rule is shown to emerge as the optimal form for minimizing the free energy. It is further revealed that maximization of the entropy of neural activities gives rise to the competitive behavior of biological learning. This demonstrates that statistical mechanics helps to understand rigorously key characteristic behaviors of a neural network, thus providing the possibility of physics serving as a useful and relevant framework for probing life.

  12. Time-dependent reliability analysis and condition assessment of structures

    International Nuclear Information System (INIS)

    Ellingwood, B.R.

    1997-01-01

    Structures generally play a passive role in assurance of safety in nuclear plant operation, but are important if the plant is to withstand the effect of extreme environmental or abnormal events. Relative to mechanical and electrical components, structural systems and components would be difficult and costly to replace. While the performance of steel or reinforced concrete structures in service generally has been very good, their strengths may deteriorate during an extended service life as a result of changes brought on by an aggressive environment, excessive loading, or accidental loading. Quantitative tools for condition assessment of aging structures can be developed using time-dependent structural reliability analysis methods. Such methods provide a framework for addressing the uncertainties attendant to aging in the decision process

  13. Spin-orbit torque induced spike-timing dependent plasticity

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Abhronil, E-mail: asengup@purdue.edu; Al Azim, Zubair; Fong, Xuanyao; Roy, Kaushik [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2015-03-02

    Nanoelectronic devices that mimic the functionality of synapses are a crucial requirement for performing cortical simulations of the brain. In this work, we propose a ferromagnet-heavy metal heterostructure that employs spin-orbit torque to implement spike-timing dependent plasticity. The proposed device offers the advantage of decoupled spike transmission and programming current paths, thereby leading to reliable operation during online learning. Possible arrangement of such devices in a crosspoint architecture can pave the way for ultra-dense neural networks. Simulation studies indicate that the device has the potential of achieving pico-Joule level energy consumption (maximum 2 pJ per synaptic event) which is comparable to the energy consumption for synaptic events in biological synapses.

  14. Time-Dependent Rock Failure in a Heterogeneous Limestone

    Science.gov (United States)

    Roth, K.; Kemeny, J.

    2015-12-01

    Time-dependent rock failure is an important aspect in the analysis of long-term rock stability for slopes, dam and bridge foundations, and underground storage facilities. An on-going project at the University of Arizona is using Kartchner Caverns in Benson, Arizona as a natural analog to study such failure by reconstructing the process of natural cave breakdown with subcritical crack growth modeling. Breakdown is thought to occur along joints through the time-dependent failure of rock bridges: sections of intact rock separating discontinuities in a rock mass. The Escabrosa limestone composing the caverns ranges from a more homogenous, even-grained texture to a more heterogeneous texture consisting of coarse-grained veins and solution cavities set in a fine-grained matrix. To determine if the veined regions are more susceptible to fracturing and act as the nuclei of rock bridge failure, fracture toughness tests were conducted for both textures. The subcritical crack growth parameters were calculated using the constant stress-rate method. Results indicate that the more heterogeneous limestone has a higher fracture strength, fracture toughness, and subcritical crack growth index n than the more homogeneous limestone. This is in agreement with previous studies which found that a more complex and heterogeneous microstructure produces a larger microcrack process zone, leading to higher fracture energies and lower susceptibility to subcritical crack growth. Thus, despite their solution cavities, the calcite veins do not localize failure or act as planes of weakness; instead, rock bridges fail through the more homogeneous limestone matrix.

  15. New applications with time-dependent thermochemical simulation

    Energy Technology Data Exchange (ETDEWEB)

    Koukkari, P. [VTT Chemical Technology, Espoo (Finland); Laukkanen, L. [VTT Automation, Espoo (Finland); Penttilae, K. [Kemira Engineering Oy, Helsinki (Finland)

    1996-12-31

    A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

  16. Time-dependent degenerative transformations in the lipidome of chalazia.

    Science.gov (United States)

    Wojtowicz, Jadwiga C; Butovich, Igor A; McMahon, Anne; Hogan, Robert N; Itani, Kamel M; Mancini, Ronald; Molai, Mike; Linsenbardt, Emily

    2014-10-01

    The aim of this prospective study was to conduct histopathologic and lipidomic analyses of chalazia, in order to evaluate time-dependent changes in the lesion. Samples of surgically excised chalazia were collected over a period of 12 months from 10 patients (mean age 41 years; range, 23-58) with clinically diagnosed chalazia, who underwent scheduled surgery. The ages of chalazia varied from 2 to 28 weeks. To confirm the clinical diagnoses, the morphology of collected tissue samples was evaluated histologically after hematoxylin and eosin staining. The lipids from individual chalazia were analyzed by high-performance liquid chromatography-mass spectrometry and compared with authentic lipid standards and with the lipids of meibum collected from normal controls. We observed gradual, lesion age-dependent transformation of the lipidome of chalazia from an almost normal meibum-like composition to a very different kind of lipidome. A rapid initial increase in the free cholesterol content was followed by a gradual replacement of extremely long chain meibomian-type lipids with a mixture of shorter-chain cholesteryl esters of the C14-C18 family, triacylglycerols, ceramides, phospholipids and sphingomyelins. In addition, a rapid disappearance of wax esters and cholesteryl esters of (1-O)-acyl-omega-hydroxy fatty acids from the lipidome of aging chalazia was observed. Our results are indicative of dramatic, time-dependent changes in the lesion that may involve cholesterol as a trigger and/or a marker of subsequent degeneration of the meibomian lipidome. We hypothesize that early inhibition of these transformations may be useful in reversing the course of the disease. Copyright © 2014 Elsevier Ltd. All rights reserved.

  17. Spike-timing dependent plasticity in the striatum

    Directory of Open Access Journals (Sweden)

    Elodie Fino

    2010-06-01

    Full Text Available The striatum is the major input nucleus of basal ganglia, an ensemble of interconnected sub-cortical nuclei associated with fundamental processes of action-selection and procedural learning and memory. The striatum receives afferents from the cerebral cortex and the thalamus. In turn, it relays the integrated information towards the basal ganglia output nuclei through which it operates a selected activation of behavioral effectors. The striatal output neurons, the GABAergic medium-sized spiny neurons (MSNs, are in charge of the detection and integration of behaviorally relevant information. This property confers to the striatum the ability to extract relevant information from the background noise and select cognitive-motor sequences adapted to environmental stimuli. As long-term synaptic efficacy changes are believed to underlie learning and memory, the corticostriatal long-term plasticity provides a fundamental mechanism for the function of the basal ganglia in procedural learning. Here, we reviewed the different forms of spike-timing dependent plasticity (STDP occurring at corticostriatal synapses. Most of the studies have focused on MSNs and their ability to develop long-term plasticity. Nevertheless, the striatal interneurons (the fast-spiking GABAergic, the NO synthase and cholinergic interneurons also receive monosynaptic afferents from the cortex and tightly regulated corticostriatal information processing. Therefore, it is important to take into account the variety of striatal neurons to fully understand the ability of striatum to develop long-term plasticity. Corticostriatal STDP with various spike-timing dependence have been observed depending on the neuronal sub-populations and experimental conditions. This complexity highlights the extraordinary potentiality in term of plasticity of the corticostriatal pathway.

  18. Implicit time-dependent finite different algorithm for quench simulation

    Energy Technology Data Exchange (ETDEWEB)

    Koizumi, Norikiyo; Takahashi, Yoshikazu; Tsuji, Hiroshi [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment

    1994-12-01

    A magnet in a fusion machine has many difficulties in its application because of requirement of a large operating current, high operating field and high breakdown voltage. A cable-in-conduit (CIC) conductor is the best candidate to overcome these difficulties. However, there remained uncertainty in a quench event in the cable-in-conduit conductor because of a difficulty to analyze a fluid dynamics equation. Several scientists, then, developed the numerical code for the quench simulation. However, most of them were based on an explicit time-dependent finite difference scheme. In this scheme, a discrete time increment is strictly restricted by CFL (Courant-Friedrichs-Lewy) condition. Therefore, long CPU time was consumed for the quench simulation. Authors, then, developed a new quench simulation code, POCHI1, which is based on an implicit time dependent scheme. In POCHI1, the fluid dynamics equation is linearlized according to a procedure applied by Beam and Warming and then, a tridiagonal system can be offered. Therefore, no iteration is necessary to solve the fluid dynamics equation. This leads great reduction of the CPU time. Also, POCHI1 can cope with non-linear boundary condition. In this study, comparison with experimental results was carried out. The normal zone propagation behavior was investigated in two samples of CIC conductors which had different hydraulic diameters. The measured and simulated normal zone propagation length showed relatively good agreement. However, the behavior of the normal voltage shows a little disagreement. These results indicate necessity to improve the treatment of the heat transfer coefficient in the turbulent flow region and the electric resistivity of the copper stabilizer in high temperature and high field region. (author).

  19. Implicit time-dependent finite different algorithm for quench simulation

    International Nuclear Information System (INIS)

    Koizumi, Norikiyo; Takahashi, Yoshikazu; Tsuji, Hiroshi

    1994-12-01

    A magnet in a fusion machine has many difficulties in its application because of requirement of a large operating current, high operating field and high breakdown voltage. A cable-in-conduit (CIC) conductor is the best candidate to overcome these difficulties. However, there remained uncertainty in a quench event in the cable-in-conduit conductor because of a difficulty to analyze a fluid dynamics equation. Several scientists, then, developed the numerical code for the quench simulation. However, most of them were based on an explicit time-dependent finite difference scheme. In this scheme, a discrete time increment is strictly restricted by CFL (Courant-Friedrichs-Lewy) condition. Therefore, long CPU time was consumed for the quench simulation. Authors, then, developed a new quench simulation code, POCHI1, which is based on an implicit time dependent scheme. In POCHI1, the fluid dynamics equation is linearlized according to a procedure applied by Beam and Warming and then, a tridiagonal system can be offered. Therefore, no iteration is necessary to solve the fluid dynamics equation. This leads great reduction of the CPU time. Also, POCHI1 can cope with non-linear boundary condition. In this study, comparison with experimental results was carried out. The normal zone propagation behavior was investigated in two samples of CIC conductors which had different hydraulic diameters. The measured and simulated normal zone propagation length showed relatively good agreement. However, the behavior of the normal voltage shows a little disagreement. These results indicate necessity to improve the treatment of the heat transfer coefficient in the turbulent flow region and the electric resistivity of the copper stabilizer in high temperature and high field region. (author)

  20. 16QAM blind equalization via maximum entropy density approximation technique and nonlinear Lagrange multipliers.

    Science.gov (United States)

    Mauda, R; Pinchas, M

    2014-01-01

    Recently a new blind equalization method was proposed for the 16QAM constellation input inspired by the maximum entropy density approximation technique with improved equalization performance compared to the maximum entropy approach, Godard's algorithm, and others. In addition, an approximated expression for the minimum mean square error (MSE) was obtained. The idea was to find those Lagrange multipliers that bring the approximated MSE to minimum. Since the derivation of the obtained MSE with respect to the Lagrange multipliers leads to a nonlinear equation for the Lagrange multipliers, the part in the MSE expression that caused the nonlinearity in the equation for the Lagrange multipliers was ignored. Thus, the obtained Lagrange multipliers were not those Lagrange multipliers that bring the approximated MSE to minimum. In this paper, we derive a new set of Lagrange multipliers based on the nonlinear expression for the Lagrange multipliers obtained from minimizing the approximated MSE with respect to the Lagrange multipliers. Simulation results indicate that for the high signal to noise ratio (SNR) case, a faster convergence rate is obtained for a channel causing a high initial intersymbol interference (ISI) while the same equalization performance is obtained for an easy channel (initial ISI low).

  1. 16QAM Blind Equalization via Maximum Entropy Density Approximation Technique and Nonlinear Lagrange Multipliers

    Directory of Open Access Journals (Sweden)

    R. Mauda

    2014-01-01

    Full Text Available Recently a new blind equalization method was proposed for the 16QAM constellation input inspired by the maximum entropy density approximation technique with improved equalization performance compared to the maximum entropy approach, Godard’s algorithm, and others. In addition, an approximated expression for the minimum mean square error (MSE was obtained. The idea was to find those Lagrange multipliers that bring the approximated MSE to minimum. Since the derivation of the obtained MSE with respect to the Lagrange multipliers leads to a nonlinear equation for the Lagrange multipliers, the part in the MSE expression that caused the nonlinearity in the equation for the Lagrange multipliers was ignored. Thus, the obtained Lagrange multipliers were not those Lagrange multipliers that bring the approximated MSE to minimum. In this paper, we derive a new set of Lagrange multipliers based on the nonlinear expression for the Lagrange multipliers obtained from minimizing the approximated MSE with respect to the Lagrange multipliers. Simulation results indicate that for the high signal to noise ratio (SNR case, a faster convergence rate is obtained for a channel causing a high initial intersymbol interference (ISI while the same equalization performance is obtained for an easy channel (initial ISI low.

  2. Zinc phthalocyanine thin film and chemical analyte interaction studies by density functional theory and vibrational techniques

    International Nuclear Information System (INIS)

    Saini, G S S; Singh, Sukhwinder; Kumar, Ranjan; Tripathi, S K; Kaur, Sarvpreet; Sathe, Vasant

    2009-01-01

    Thin films of zinc phthalocyanine have been deposited on KBr and glass substrates by the thermal evaporation method and characterized by the x-ray diffraction, optical, infrared and Raman techniques. The observed x-ray diffraction and infrared absorption spectra of as-deposited thin films suggest the presence of an α crystalline phase. Infrared and Raman spectra of thin films after exposure to vapours of ammonia and methanol have also been recorded. Shifts in the position of some IR and Raman bands in the spectra of exposed films have been observed. Some bands also show changes in their intensity on exposure. Increased charge on the phthalocyanine ring and out-of-plane distortion of the core due to interaction between zinc phthalocyanine and vapour molecules involving the fifth coordination site of the central metal ion may be responsible for the band shifts. Changes in the intensity of bands are interpreted in terms of the lowering of molecular symmetry from D 4h to C 4v due to doming of the core. Molecular parameters and Mulliken atomic charges of zinc phthalocyanine and its complexes with methanol and ammonia have been calculated from density functional theory. The binding energy of the complexes have also been calculated. Calculated values of the energy for different complexes suggest that axially coordinated vapour molecules form the most stable complex. Calculated Mulliken atomic charges show net charge transfer from vapour molecules to the phthalocyanine ring for the most stable complex.

  3. A consistent approach for the treatment of Fermi acceleration in time-dependent billiards

    Science.gov (United States)

    Karlis, A. K.; Diakonos, F. K.; Constantoudis, V.

    2012-06-01

    The standard description of Fermi acceleration, developing in a class of time-dependent billiards, is given in terms of a diffusion process taking place in momentum space. Within this framework, the evolution of the probability density function (PDF) of the magnitude of particle velocities as a function of the number of collisions n is determined by the Fokker-Planck equation (FPE). In the literature, the FPE is constructed by identifying the transport coefficients with the ensemble averages of the change of the magnitude of particle velocity and its square in the course of one collision. Although this treatment leads to the correct solution after a sufficiently large number of collisions have been reached, the transient part of the evolution of the PDF is not described. Moreover, in the case of the Fermi-Ulam model (FUM), if a standard simplification is employed, the solution of the FPE is even inconsistent with the values of the transport coefficients used for its derivation. The goal of our work is to provide a self-consistent methodology for the treatment of Fermi acceleration in time-dependent billiards. The proposed approach obviates any assumptions for the continuity of the random process and the existence of the limits formally defining the transport coefficients of the FPE. Specifically, we suggest, instead of the calculation of ensemble averages, the derivation of the one-step transition probability function and the use of the Chapman-Kolmogorov forward equation. This approach is generic and can be applied to any time-dependent billiard for the treatment of Fermi-acceleration. As a first step, we apply this methodology to the FUM, being the archetype of time-dependent billiards to exhibit Fermi acceleration.

  4. Time-Dependent Simulation of Free-Electron Laser Amplifiers and Oscillators

    CERN Document Server

    Freund, H

    2005-01-01

    Time-dependent FEL simulations use a variety of techniques. Most simulations use a slowly varying envelope approximation (SVEA). One such technique assumes that the envelope varies only in z combined with a field representation as an ensemble of discrete harmonics, which is equivalent to a time-dependent simulation [1] but is computationally prohibitive. A second technique uses an SVEA in both in z and t [2]. The particles and fields are advanced in z using the same process as in steady-state simulations and then the time derivative describing slippage is applied. This is used in wiggler-averaged codes such as GINGER [3] and GENESIS [4]. We describe the inclusion of this technique in the non-wiggler-averaged code MEDUSA [5], which is applied to amplifiers and oscillators. MEDUSA differs from GINGER and GENESIS also in the way the field is treated. GINGER and GENESIS use a field solver and must explicitly propagate the field outside the wiggler oscillators. This is computationally intensive. MEDUSA uses a Gaus...

  5. Optimised effective potential for ground states, excited states, and time-dependent phenomena

    International Nuclear Information System (INIS)

    Gross, E.K.U.

    1996-01-01

    (1) The optimized effective potential method is a variant of the traditional Kohn-Sham scheme. In this variant, the exchange-correlation energy E xc is an explicit functional of single-particle orbitals. The exchange-correlation potential, given as usual by the functional derivative v xc = δE xc /δρ, then satisfies as integral equation involving the single-particle orbitals. This integral equation in solved semi-analytically using a scheme recently proposed by Krieger, Li and Iafrate. If the exact (Fock) exchange-energy functional is employed together with the Colle-Salvetti orbital functional for the correlation energy, the mean absolute deviation of the resulting ground-state energies from the exact nonrelativistic values is CT mH for the first-row atoms, as compared to 4.5 mH in a state-of-the-art CI calculation. The proposed scheme is thus significantly more accurate than the conventional Kohn-Sham method while the numerical effort involved is about the same as for an ordinary Hanree-Fock calculation. (2) A time-dependent generalization of the optimized-potential method is presented and applied to the linear-response regime. Since time-dependent density functional theory leads to a formally exact representation of the frequency-dependent linear density response and since the latter, as a function of frequency, has poles at the excitation energies of the fully interacting system, the formalism is suitable for the calculation of excitation energies. A simple additive correction to the Kohn-Sham single-particle excitation energies will be deduced and first results for atomic and molecular singlet and triplet excitation energies will be presented. (3) Beyond the regime of linear response, the time-dependent optimized-potential method is employed to describe atoms in strong emtosecond laser pulses. Ionization yields and harmonic spectra will be presented and compared with experimental data

  6. Time-dependent Reliability Analysis of Flood Defence Assets Using Generic Fragility Curve

    Directory of Open Access Journals (Sweden)

    Nepal Jaya

    2016-01-01

    Full Text Available Flood defence assets such as earth embankments comprise the vital part of linear flood defences in many countries including the UK and protect inland from flooding. The risks of flooding are likely to increase in the future due to increasing pressure on land use, increasing rainfall events and rising sea level caused by climate change also affect aging flood defence assets. Therefore, it is important that the flood defence assets are maintained at a high level of safety and serviceability. The high costs associated with preserving these deteriorating flood defence assets and the limited funds available for their maintenance require the development of systematic approaches to ensure the sustainable flood-risk management system. The integration of realistic deterioration measurement and reliabilitybased performance assessment techniques has tremendous potential for structural safety and economic feasibility of flood defence assets. Therefore, the need for reliability-based performance assessment is evident. However, investigations on time-dependent reliability analysis of flood defence assets are limited. This paper presents a novel approach for time-dependent reliability analysis of flood defence assets. In the analysis, time-dependent fragility curve is developed by using the state-based stochastic deterioration model. The applicability of the proposed approach is then demonstrated with a case study.

  7. An advanced time-dependent collisional-radiative model of helium plasma discharges

    Science.gov (United States)

    Claustre, J.; Boukandou-Mombo, C.; Margot, J.; Matte, J.-P.; Vidal, F.

    2017-10-01

    A new spatially averaged time-dependent collisional-radiative model for helium plasmas, coupled to the electron Boltzmann equation (EBE), has been developed. Its main novelties are: (1) full time dependence for both the multi-species kinetics and the EBE. It is shown that this is necessary to correctly simulate discharges where the parameters vary on nanoseconds-microsecond timescales. (2) All electron processes are accounted for accurately. In particular, for the various ionization and recombination processes, free electrons are added or removed at the appropriate energy, with the appropriate interpolation on the energy grid. (3) The energy dependence of the electron loss by ambipolar diffusion is taken into account approximately. (4) All of the processes which are known to be important in helium discharges for pressure P≤slant 760 Torr are included, and 42 energy levels up to n = 6, where n is the main quantum number, are taken into account. Atomic and molecular ions, as well as excimers, are also included. (5) The gas temperature is calculated self-consistently. The model is validated through comparisons with known numerical steady-state results of Santos et al (2014 J. Phys. D. 47 265201) which they compared to their experimental results, and good agreement is obtained for their measured quantities. It is then applied to post-discharge decay cases with very short power decay times. The time evolution of the population densities and reaction rates are analyzed in detail with emphasis on the observed large increase of the metastable density.

  8. A novel consistent photomicrography technique using a reference slide made of neutral density filter.

    Science.gov (United States)

    Kim, Jong Yeob; Kim, Ji Woong; Seo, Soo Hong; Kye, Young Chul; Ahn, Hyo Hyun

    2011-05-01

    Obtaining consistent photomicrographic images of pathology slides is not always easy because of many different types and settings of the equipment such as the microscopes and digital cameras. In this study, we developed a photomicrography technique that could acquire consistent images of pathology slides. The neutral density (ND) filter was attached to a transparent glass slide as a reference slide, photographed using consistent settings, and acquired images that harbored all of the areas of gray, white, and black. In the same way, the slide was replaced by the actual pathology slide, and photomicrographed. To simulate different light environment, the above photographic session was repeated using two different light intensities and microscopes. A graphic program was used to adjust levels of the reference slide images and this leveling, or calibration, was saved as a file for each. This file for leveling process was applied to actual subsequent photomicrographic images. The same sites of noncalibrated and calibrated images of the pathology slide were calculated into CIELAB or CIE L*a*b* coordinates. Then, the color differences (ΔE*ab) were calculated. As results, in the study using a 50% transmittance ND filter, two original different images were made nearly identical to the unaided eye, especially in two-point (white and gray) and three-point (black, white, and gray) leveling. In comparison of different light intensities, the ΔE*ab of the selected area was 0.9 in two-point leveling. Between different microscopes, 10.7 of ΔE*ab was the smallest value in three-point leveling. This method would be helpful for acquiring consistent photomicrographic images of pathology slides. Copyright © 2010 Wiley-Liss, Inc.

  9. Derivation of an adiabatic time-dependent Hartree-Fock formalism from a variational principle

    International Nuclear Information System (INIS)

    Brink, D.M.; Giannoni, M.J.; Veneroni, M.

    1975-10-01

    A derivation of the adiabatic time-dependent Hartree-Fock formalism is given, which is based on a variational principle analogous to Hamilton's principle in classical mechanics. The method leads to a Hamiltonian for collective motion which separates into a potential and a kinetic energy and gives mass and potential parameters in terms of the nucleon-nucleon interaction. The adiabatic approximation assumes slow motion but not small amplitudes and can therefore describe anharmonic effects. The RPA is a limiting case where both amplitudes and velocities are small. The variational approach provides a consistent way of extracting coordinated and momenta from the density matrix and of obtaining equations of motion when particular trial forms for this density matrix are chosen. One such choice leads to Thouless-Valatin formula. An other choice leads to irrotational hydrodynamics [fr

  10. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

    DEFF Research Database (Denmark)

    Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

    2009-01-01

    into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...

  11. Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

    Science.gov (United States)

    2017-04-23

    aliphatic molecules (carbon dioxide, ammonia, acetic acid, suc- cinic acid, cyanamide, ethyl carbamate, oxalic acid (in both α and β polymorphs), urea...8.8 8.8 Urea 4.8 8.0 7.9 Ethyl carbamate 5.6 9.0 8.8 Acetic acid 5.1 9.1 9.3 Oxalic acid (α) 3.2 6.7 6.9 Oxalic acid (β) 3.5 7.3 7.5 Succinic acid...6.4 7.4 7.1 Ethyl carbamate 5.6 7.3 6.5 - 7.2 7.7 7.5 Acetic acid 5.1 5.8 5.6 - 5.5 8.2 8.3 Oxalic acid (α) 3.2 4.7 4.4 - 3.7 6.0 6.3 Oxalic acid (β

  12. Time-Dependent Density Functional Calculations of Ligand K-Edge X-Ray Absorption Spectra

    Energy Technology Data Exchange (ETDEWEB)

    DeBeer George, S.; /SLAC, SSRL; Petrenko, T.; Neese, F.

    2007-07-10

    X-ray absorption spectra (XAS) at the Cl and S K edge and Mo L edge have been calculated at the TDDFT level for a series of dioxomolybdenum complexes LMoO{sub 2}X (L = hydrotris(3,5-dimethyl-1-pyrazolyl)borate, X = Cl, SCH{sub 2}Ph, OPh), which play an important role in modeling the catalytic cycle of the sulfite oxidase enzyme. Also, the XAS spectra of model molecules of the Mo complexes have been simulated and interpreted in terms of the Mo 4d orbital splitting, in order to find possible correlations with the spectral pattern of the complexes. Comparison with the available experimental data allows us to assess the performances of the present computational scheme to describe the core excitations in large bioinorganic systems. The theoretical interpretation of the spectral features of both the metal and ligand core excitations in terms of the oscillator strength distribution provides important insight into the covalency of the metal-ligand bond.

  13. Time-dependent histamine release from stored human blood products

    DEFF Research Database (Denmark)

    Nielsen, Hans Jørgen; Edvardsen, L; Vangsgaard, K

    1996-01-01

    storage. Whole blood (six units), plasma-reduced whole blood (six units), and plasma- and buffy coat-reduced (saline-adenine-glucose-mannitol) (SAGM) blood (six units) from unpaid healthy donors were stored in the blood bank for 35 days at 4 degrees C. Plasma histamine and total cell-bound histamine.......0 (range 176.0-910.0) nmol/l in whole blood and 475.0 (range 360.0-1560.0) nmol/l in plasma-reduced whole blood, while it was undetectable in SAGM blood. Spontaneous histamine release increased in a time-dependent manner from a median of 6.7 (range 2.2-17.4) nmol/l at the time of storage to 175.0 (range 33.......0-485.0) nmol/l at day 35 in whole blood, from 18.8 (range 8.2-38.5) to 328.5 (range 224.0-1137.0) nmol/l in plasma-reduced whole blood, and from 0.5 (range 0.5-1.5) to 2.2 (range 1.4-6.9) nmol/l in SAGM blood. These results show spontaneous histamine release during storage of human blood products which contain...

  14. Supersymmetric gauge theory with space-time-dependent couplings

    Science.gov (United States)

    Choi, Jaewang; Fernández-Melgarejo, José J.; Sugimoto, Shigeki

    2018-01-01

    We study deformations of N=4 supersymmetric Yang-Mills theory with couplings and masses depending on space-time. The conditions to preserve part of the supersymmetry are derived and a lot of solutions of these conditions are found. The main example is the case with ISO(1,1)× SO(3)× SO(3) symmetry, in which couplings, as well as masses and the theta parameter, can depend on two spatial coordinates. In the case in which ISO(1,1) is enhanced to ISO(1,2), it reproduces the supersymmetric Janus configuration found by Gaiotto and Witten [J. High Energy Phys. 06, 097 (2010)]. When SO(3)× SO(3) is enhanced to SO(6), it agrees with the world-volume theory of D3-branes embedded in F-theory (a background with 7-branes in type IIB string theory). We have also found the general solution of the supersymmetry conditions for the cases with ISO(1,1)× SO(2)× SO(4) symmetry. Cases with time-dependent couplings and/or masses are also considered.

  15. Learning Probabilistic Inference through Spike-Timing-Dependent Plasticity123

    Science.gov (United States)

    Pecevski, Dejan

    2016-01-01

    Abstract Numerous experimental data show that the brain is able to extract information from complex, uncertain, and often ambiguous experiences. Furthermore, it can use such learnt information for decision making through probabilistic inference. Several models have been proposed that aim at explaining how probabilistic inference could be performed by networks of neurons in the brain. We propose here a model that can also explain how such neural network could acquire the necessary information for that from examples. We show that spike-timing-dependent plasticity in combination with intrinsic plasticity generates in ensembles of pyramidal cells with lateral inhibition a fundamental building block for that: probabilistic associations between neurons that represent through their firing current values of random variables. Furthermore, by combining such adaptive network motifs in a recursive manner the resulting network is enabled to extract statistical information from complex input streams, and to build an internal model for the distribution p* that generates the examples it receives. This holds even if p* contains higher-order moments. The analysis of this learning process is supported by a rigorous theoretical foundation. Furthermore, we show that the network can use the learnt internal model immediately for prediction, decision making, and other types of probabilistic inference. PMID:27419214

  16. Learning Probabilistic Inference through Spike-Timing-Dependent Plasticity.

    Science.gov (United States)

    Pecevski, Dejan; Maass, Wolfgang

    2016-01-01

    Numerous experimental data show that the brain is able to extract information from complex, uncertain, and often ambiguous experiences. Furthermore, it can use such learnt information for decision making through probabilistic inference. Several models have been proposed that aim at explaining how probabilistic inference could be performed by networks of neurons in the brain. We propose here a model that can also explain how such neural network could acquire the necessary information for that from examples. We show that spike-timing-dependent plasticity in combination with intrinsic plasticity generates in ensembles of pyramidal cells with lateral inhibition a fundamental building block for that: probabilistic associations between neurons that represent through their firing current values of random variables. Furthermore, by combining such adaptive network motifs in a recursive manner the resulting network is enabled to extract statistical information from complex input streams, and to build an internal model for the distribution p (*) that generates the examples it receives. This holds even if p (*) contains higher-order moments. The analysis of this learning process is supported by a rigorous theoretical foundation. Furthermore, we show that the network can use the learnt internal model immediately for prediction, decision making, and other types of probabilistic inference.

  17. submitter Time-dependent CP violation in charm mesons

    CERN Document Server

    Inguglia, Gianluca

    CP violation is a well established phenomenon for B and K mesons, but for D0 mesons, bound states made up of a quark-antiquark pair containing a charm quark, a conclusive answer to the question whether there is CP vio- lation or not, has yet to be determined. I show here the phenomenology of time-dependent CP asymmetries in charm decays, and discuss the implica- tions of experimental tests aimed at the measurement of CP violation in the interference between mixing and decays of charm mesons, in particular when studying the decay channels D0 ! h+h (h = K; ). The decay channels considered can also be used to constrain quantities that are poorly measured or still to be investigated, such as MIX and c;eff , provided that the e ects of penguin pollution are ignored. I considered correlated production of D0 mesons at the SuperB experiment and its planned asymmetric run at the charm threshold and performed a study of simulated events, nding that a boost factor = 0:28 would not be su cient to produce competitive re- ...

  18. Residual distribution for general time-dependent conservation laws

    International Nuclear Information System (INIS)

    Ricchiuto, Mario; Csik, Arpad; Deconinck, Herman

    2005-01-01

    We consider the second-order accurate numerical solution of general time-dependent hyperbolic conservation laws over unstructured grids in the framework of the Residual Distribution method. In order to achieve full conservation of the linear, monotone and first-order space-time schemes of (Csik et al., 2003) and (Abgrall et al., 2000), we extend the conservative residual distribution (CRD) formulation of (Csik et al., 2002) to prismatic space-time elements. We then study the design of second-order accurate and monotone schemes via the nonlinear mapping of the local residuals of linear monotone schemes. We derive sufficient and necessary conditions for the well-posedness of the mapping. We prove that the schemes obtained with the CRD formulation satisfy these conditions by construction. Thus the nonlinear schemes proposed in this paper are always well defined. The performance of the linear and nonlinear schemes are evaluated on a series of test problems involving the solution of the Euler equations and of a two-phase flow model. We consider the resolution of strong shocks and complex interacting flow structures. The results demonstrate the robustness, accuracy and non-oscillatory character of the proposed schemes. d schemes

  19. Time-dependent effect in green synthesis of silver nanoparticles

    Directory of Open Access Journals (Sweden)

    Darroudi M

    2011-04-01

    Full Text Available Majid Darroudi1,2, Mansor Bin Ahmad3, Reza Zamiri4, AK Zak5, Abdul Halim Abdullah1,3, Nor Azowa Ibrahim31Advanced Materials and Nanotechnology Laboratory, Institute of Advanced Technology (ITMA, Universiti Putra Malaysia, Selangor, Malaysia; 2Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran; 3Department of Chemistry, 4Department of Physics, Faculty of Science, Universiti Putra Malaysia, Selangor, Malaysia; 5Low Dimensional Materials Research Center, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur, MalaysiaAbstract: The application of “green” chemistry rules to nanoscience and nanotechnology is very important in the preparation of various nanomaterials. In this work, we successfully developed an eco-friendly chemistry method for preparing silver nanoparticles (Ag-NPs in natural polymeric media. The colloidal Ag-NPs were synthesized in an aqueous solution using silver nitrate, gelatin, and glucose as a silver precursor, stabilizer, and reducing agent, respectively. The properties of synthesized colloidal Ag-NPs were studied at different reaction times. The ultraviolet-visible (UV-vis spectra were in excellent agreement with the obtained nanostructure studies performed by transmission electron microscopy (TEM and their size distributions. The prepared samples were also characterized by X-ray diffraction (XRD and atomic force microscopy (AFM. The use of eco-friendly reagents, such as gelatin and glucose, provides green and economic attributes to this work.Keywords: silver nanoparticles, gelatin, green chemistry, time-dependent effect, ultraviolet-visible spectra

  20. Transient fluctuation relations for time-dependent particle transport

    Science.gov (United States)

    Altland, Alexander; de Martino, Alessandro; Egger, Reinhold; Narozhny, Boris

    2010-09-01

    We consider particle transport under the influence of time-varying driving forces, where fluctuation relations connect the statistics of pairs of time-reversed evolutions of physical observables. In many “mesoscopic” transport processes, the effective many-particle dynamics is dominantly classical while the microscopic rates governing particle motion are of quantum-mechanical origin. We here employ the stochastic path-integral approach as an optimal tool to probe the fluctuation statistics in such applications. Describing the classical limit of the Keldysh quantum nonequilibrium field theory, the stochastic path integral encapsulates the quantum origin of microscopic particle exchange rates. Dynamically, it is equivalent to a transport master equation which is a formalism general enough to describe many applications of practical interest. We apply the stochastic path integral to derive general functional fluctuation relations for current flow induced by time-varying forces. We show that the successive measurement processes implied by this setup do not put the derivation of quantum fluctuation relations in jeopardy. While in many cases the fluctuation relation for a full time-dependent current profile may contain excessive information, we formulate a number of reduced relations, and demonstrate their application to mesoscopic transport. Examples include the distribution of transmitted charge, where we show that the derivation of a fluctuation relation requires the combined monitoring of the statistics of charge and work.

  1. Time-dependent motor properties of multipedal molecular spiders.

    Science.gov (United States)

    Samii, Laleh; Blab, Gerhard A; Bromley, Elizabeth H C; Linke, Heiner; Curmi, Paul M G; Zuckermann, Martin J; Forde, Nancy R

    2011-09-01

    Molecular spiders are synthetic biomolecular walkers that use the asymmetry resulting from cleavage of their tracks to bias the direction of their stepping motion. Using Monte Carlo simulations that implement the Gillespie algorithm, we investigate the dependence of the biased motion of molecular spiders, along with binding time and processivity, on tunable experimental parameters, such as number of legs, span between the legs, and unbinding rate of a leg from a substrate site. We find that an increase in the number of legs increases the spiders' processivity and binding time but not their mean velocity. However, we can increase the mean velocity of spiders with simultaneous tuning of the span and the unbinding rate of a spider leg from a substrate site. To study the efficiency of molecular spiders, we introduce a time-dependent expression for the thermodynamic efficiency of a molecular motor, allowing us to account for the behavior of spider populations as a function of time. Based on this definition, we find that spiders exhibit transient motor function over time scales of many hours and have a maximum efficiency on the order of 1%, weak compared to other types of molecular motors.

  2. Time-dependent, multimode interaction analysis of the gyroklystron amplifier

    Energy Technology Data Exchange (ETDEWEB)

    Swati, M. V., E-mail: swati.mv.ece10@iitbhu.ac.in; Chauhan, M. S.; Jain, P. K. [Department of Electronics Engineering, Indian Institute of Technology, Banaras Hindu University, Varanasi 221005 (India)

    2016-08-15

    In this paper, a time-dependent multimode nonlinear analysis for the gyroklystron amplifier has been developed by extending the analysis of gyrotron oscillators by employing the self-consistent approach. The nonlinear analysis developed here has been validated by taking into account the reported experimental results for a 32.3 GHz, three cavity, second harmonic gyroklystron operating in the TE{sub 02} mode. The analysis has been used to estimate the temporal RF growth in the operating mode as well as the nearby competing modes. Device gain and bandwidth have been computed for different drive powers and frequencies. The effect of various beam parameters, such as beam voltage, beam current, and pitch factor, has also been studied. The computational results have estimated the gyroklystron saturated RF power ∼319 kW at 32.3 GHz with efficiency ∼23% and gain ∼26.3 dB with device bandwidth ∼0.027% (8 MHz) for a 70 kV, 20 A electron beam. The computed results are found to be in agreement with the experimental values within 10%.

  3. Time-dependent integral transport equation kernels, leakage rates and collision rates for plane and spherical geometry

    International Nuclear Information System (INIS)

    Henderson, D.L.

    1987-01-01

    Time-dependent integral transport equation flux and current kernels for plane and spherical geometry are derived for homogeneous media. Using the multiple collision formalism, isotropic sources that are delta distributions in time are considered for four different problems. The plane geometry flux kernel is applied to a uniformly distributed source within an infinite medium and to a surface source in a semi-infinite medium. The spherical flux kernel is applied to a point source in an infinite medium and to a point source at the origin of a finite sphere. The time-dependent first-flight leakage rates corresponding to the existing steady state first-flight escape probabilities are computed by the Laplace transform technique assuming a delta distribution source in time. The case of a constant source emitting neutrons over a time interval, Δt, for a spatially uniform source is obtained for a slab and a sphere. Time-dependent first-flight leakage rates are also determined for the general two region spherical medium problem for isotropic sources with a delta distribution in time uniformly distributed throughout both the inner and outer regions. The time-dependent collision rates due to the uncollided neutrons are computed for a slab and a sphere using the time-dependent first-flight leakage rates and the time-dependent continuity equation. The case of a constant source emitting neutrons over a time interval, Δt, is also considered

  4. Thermal expansion and density measurements of molten and solid materials at high temperatures by the gamma attenuation technique

    International Nuclear Information System (INIS)

    Drotning, W.D.

    1979-05-01

    An apparatus is described for the measurement of the density and thermal expansion of molten materials to 3200 0 K using the gamma attenuation technique. The precision of the experimental technique was analytically examined for both absolute and relative density determinations. Three analytical expressions used to reduce data for liquid density determinations were evaluated for their precision. Each allows use of a different set of input data parameters, which can be chosen based on experimental considerations. Using experimentally reasonable values for the precision of the parameters yields a similar resultant density precision from the three methods, on the order of 0.2%. The analytical method for measurements of the linear thermal expansion of solids by the gamma method is also described. To demonstrate the use of the technique on reasonably well-characterized systems, data are presented for (1) the density and thermal expansion of molten tin, lead, and aluminum to 1300 0 K, (2) the thermal expansion of solid aluminum to the melting point, and (3) the thermal expansion of a low melting point glass through the transition temperature and melting region. The data agree very well with published results using other methods where such published data exist

  5. On time-dependent perturbation theory in matrix mechanics and time averaging

    International Nuclear Information System (INIS)

    Casas, Fernando

    2015-01-01

    The time-dependent quantum perturbation theory developed by Born, Heisenberg and Jordan in 1926 is revisited. We show that it not only reproduces the standard theory formulated in the interaction picture, but also allows one to construct more accurate approximations if time averaging techniques are employed. The theory can be rendered unitary even if the expansion is truncated by using a transformation previously suggested by Heisenberg. We illustrate the main features of the procedure on a simple example which clearly shows its advantages in comparison with the standard perturbation theory. (paper)

  6. A technique to circumvent lower density water trapping by tide-wells

    Digital Repository Service at National Institute of Oceanography (India)

    Joseph, A.; VijayKumar, K.; Desa, E.S.; Desa, E.; Peshwe, V.B.

    A 3-year study of water density differences inside and outside of a conventional tide-well indicated that the average water density within the well is consistently lower than the external ambient waters. The tide-well at Goa is situated at the mouth...

  7. Parallel-beam correlation technique for measuring density fluctuations in plasmas with strong magnetic shear

    International Nuclear Information System (INIS)

    Jacobson, A.R.

    1981-04-01

    A laser diagnostic scheme is described which facilitates localization of density fluctuations along the line of sight. The method exploits both the generally observed anisotropy of density fluctuations in low-beta plasmas, as well as the twisting of the magnetic field which occurs across the minor diameter of reversed-field pinches, spheromaks, etc. Both interferometric and schlieren variations are discussed

  8. Time-dependent stratification in the Gauthami-Godavari Estuary

    Digital Repository Service at National Institute of Oceanography (India)

    Rao, T.V.N.

    associated with the density driven flow. Destratification occurs around the high water slacks in the lower reaches fairly close to the mouth of the estuary. The variations in the fields of mass will strongly affect the response of the velocity field...

  9. Nonlinear wave time dependent dynamic evolution in solar flux tubes

    Science.gov (United States)

    Fedun, V.; Erdelyi, R.

    2005-12-01

    The aim of the present work is to investigate the excitation, time dependent dynamic evolution and interaction of weakly nonlinear propagating (i.e. solitary) waves on vertical cylindrical magnetic flux tubes in a compressible solar atmospheric plasma. The axisymmetric flux tube has a field strength of 1000 G at its footpoint what is typical for photospheric regions. Solitons are excited by a footpoint driver. The propagation of the nonlinear signal is investigated by solving numerically a set of fully nonlinear 2D MHD equations in cylindrical coordinates. For the initial conditions the solutions of the linear dispersion relation for wave modes (in the present case we focus on the sausage mode) in a magnetic flux tube is applied. This dispersion relation is solved numerically for a range of plasma parameters. We compare our results with the works of Roberts [1], Wilson [2] (dispersion relation), Molotovshchikov [3] (nonlinear slow sausage waves) and Weisshaar [4] (numerical solutions of the Leibovich-Prichard-Roberts equation). (1) We found solitary solutions and investigate solitary propagating with external sound speed by solving the full MHD equations. (2) We also found a solitary wave propagating with the tube speed. A natural application of our studies may be spicule formation in the chromosphere, as suggested by Roberts [5], where it was demonstrated theoretically, that a solar photospheric magnetic flux tube can support the propagation of solitons governed by the Benjamin-Ono (slow mode) equations. Future possible improvements in modeling and the relevance of the photospheric chromospheric transition region coupling by spicules is suggested. [1] B. Roberts and A. Webb, Sol. Phys., 1978, v. 56, p. 5 [2] P.R. Wilson, Astron. Astrophys., 1980, v. 87, p. 121 [3] A.L. Molotovshchikov and M.S. Ruderman, Sol. Phys., 1987, v. 109, p. 247 [4] E. Weisshaar, Phys. Fluids A, 1989, v. 1(8), p. 1406 [5] B. Roberts and A. Mangeney, Royal Astronomical Society, Monthly

  10. Spike-timing dependent plasticity and the cognitive map

    Directory of Open Access Journals (Sweden)

    Daniel eBush

    2010-10-01

    Full Text Available Since the discovery of place cells – single pyramidal neurons that encode spatial location – it has been hypothesised that the hippocampus may act as a cognitive map of known environments. This putative function has been extensively modelled using auto-associative networks, which utilise rate-coded synaptic plasticity rules in order to generate strong bi-directional connections between concurrently active place cells that encode for neighbouring place fields. However, empirical studies using hippocampal cultures have demonstrated that the magnitude and direction of changes in synaptic strength can also be dictated by the relative timing of pre- and post- synaptic firing according to a spike-timing dependent plasticity (STDP rule. Furthermore, electrophysiology studies have identified persistent ‘theta-coded’ temporal correlations in place cell activity in vivo, characterised by phase precession of firing as the corresponding place field is traversed. It is not yet clear if STDP and theta-coded neural dynamics are compatible with cognitive map theory and previous rate-coded models of spatial learning in the hippocampus. Here, we demonstrate that an STDP rule based on empirical data obtained from the hippocampus can mediate rate-coded Hebbian learning when pre- and post- synaptic activity is stochastic and has no persistent sequence bias. We subsequently demonstrate that a spiking recurrent neural network that utilises this STDP rule, alongside theta-coded neural activity, allows the rapid development of a cognitive map during directed or random exploration of an environment of overlapping place fields. Hence, we establish that STDP and phase precession are compatible with rate-coded models of cognitive map development.

  11. Time dependence of microsecond intense electron beam transport in gases

    International Nuclear Information System (INIS)

    Lucey, R.F. Jr.; Gilgenback, R.M.; Tucker, J.E.; Brake, M.L.; Enloe, C.L.; Repetti, T.E.

    1987-01-01

    The authors present results of long-pulse (0.5 μs) electron beam propagation in the ion focused regime (IFR). Electron beam parameters are 800 kV with several hundred amperes injected current. For injection into air (from 0.7 mTorr to 75 mTorr) and helium (from 14 mTorr to 227 mTorr) the authors observe a ''time-dependent propagation window'' in which efficient (up to 100%) propagation starts at a time comparable to the electron impact ionization time needed to achieve n/sub i/ -- (1/γ/sup 2/)n/sub eb/. The transport goes abruptly to zero about 50-150 ns after this initial propagation. This is followed by erratic propagation often consisting of numerous narrower pulses 10-40 ns wide. In these pulses the transported current can be 100% of the injected current, but is generally lower. As the fill pressure is increased, there are differences in the propagated beam pulse, which can be summarized as follows: 1) the temporal occurrence of the beam propagation window shifts to earlier times, 2) the propagated beam current has much faster risetimes, 3) a larger portion of the injected beam is propagated. Similar results are observed when the electron beam is propagated in helium. However, at a given pressure, the beam transport window occurs at later times and exhibits a slower risetime. These effects are consistent with electron beam-induced ionization. Experiments are being performed to determine if the observed beam instability is due to the ion hose instability or streaming instability

  12. Solving the time dependent vehicle routing problem by metaheuristic algorithms

    Science.gov (United States)

    Johar, Farhana; Potts, Chris; Bennell, Julia

    2015-02-01

    The problem we consider in this study is Time Dependent Vehicle Routing Problem (TDVRP) which has been categorized as non-classical VRP. It is motivated by the fact that multinational companies are currently not only manufacturing the demanded products but also distributing them to the customer location. This implies an efficient synchronization of production and distribution activities. Hence, this study will look into the routing of vehicles which departs from the depot at varies time due to the variation in manufacturing process. We consider a single production line where demanded products are being process one at a time once orders have been received from the customers. It is assumed that order released from the production line will be loaded into scheduled vehicle which ready to be delivered. However, the delivery could only be done once all orders scheduled in the vehicle have been released from the production line. Therefore, there could be lateness on the delivery process from awaiting all customers' order of the route to be released. Our objective is to determine a schedule for vehicle routing that minimizes the solution cost including the travelling and tardiness cost. A mathematical formulation is developed to represent the problem and will be solved by two metaheuristics; Variable Neighborhood Search (VNS) and Tabu Search (TS). These algorithms will be coded in C ++ programming and run using 56's Solomon instances with some modification. The outcome of this experiment can be interpreted as the quality criteria of the different approximation methods. The comparison done shown that VNS gave the better results while consuming reasonable computational efforts.

  13. Pharmacokinetics: time-dependent changes--autoinduction of carbamazepine epoxidation

    International Nuclear Information System (INIS)

    Bertilsson, L.; Tomson, T.; Tybring, G.

    1986-01-01

    Drugs labeled with stable isotopes have been useful to study time-dependent changes in kinetics. Early studies suggested that carbamazepine (CBZ) may induce its own metabolism, but this could not be proved until tetradeuterium-labeled CBZ (CBZ-D4) was synthesized and then given to patients. CBZ-D4 was administered to three children during long-term treatment of epilepsy with CBZ. After 17 to 32 days of treatment, the plasma clearance of CBZ-D4 was doubled, but during the next four months, there was no further increase, indicating that autoinduction was complete within one month. Two patients with chronic alcoholism were treated with CBZ for five days. Half of the first dose of 600 mg was comprised of CBZ-D4. The half-life of this CBZ-D4 dose in the two patients (20 and 26 hr, respectively) was similar to the post-steady-state half-life of CBZ (23 hr in both patients) measured later. A single dose of CBZ given one week after the last maintenance dose had a longer half-life (46 and 45 hr, respectively), which probably is close to the disposition of the drug before starting the treatment with CBZ. This shows that autoinduction of CBZ metabolism was completed during the very first doses of CBZ. Autoinduction also disappeared rapidly after stopping the treatment. We have shown that it is mainly the epoxide-diol pathway that is induced, both during autoinduction and after induction with other antiepileptic agents

  14. Modeling relaxation length and density of acacia mangium wood using gamma - ray attenuation technique

    International Nuclear Information System (INIS)

    Tamer A Tabet; Fauziah Abdul Aziz

    2009-01-01

    Wood density measurement is related to the several factors that influence wood quality. In this paper, density, relaxation length and half-thickness value of eight ages, 3, 5, 7, 10, 11, 13 and 15 year-old of Acacia mangium wood were determined using gamma radiation from 137 Cs source. Results show that Acacia mangium tree of age 3 year has the highest relaxation length of 83.33 cm and least density of 0.43 gcm -3 , while the tree of age 15 year has the least Relaxation length of 28.56 cm and highest density of 0.76 gcm -3 . Results also show that the 3 year-old Acacia mangium wood has the highest half thickness value of 57.75 cm and 15 year-old tree has the least half thickness value of 19.85 cm. Two mathematical models have been developed for the prediction of density, variation with relaxation length and half-thickness value of different age of tree. A good agreement (greater than 85% in most cases) was observed between the measured values and predicted ones. Very good linear correlation was found between measured density and the age of tree (R2 = 0.824), and between estimated density and Acacia mangium tree age (R2 = 0.952). (Author)

  15. Comparison of the spatial resolution of source imaging techniques in high-density EEG and MEG.

    Science.gov (United States)

    Hedrich, T; Pellegrino, G; Kobayashi, E; Lina, J M; Grova, C

    2017-08-15

    The present study aims at evaluating and comparing electrical and magnetic distributed source imaging methods applied to high-density Electroencephalography (hdEEG) and Magnetoencephalography (MEG) data. We used resolution matrices to characterize spatial resolution properties of Minimum Norm Estimate (MNE), dynamic Statistical Parametric Mapping (dSPM), standardized Low-Resolution Electromagnetic Tomography (sLORETA) and coherent Maximum Entropy on the Mean (cMEM, an entropy-based technique). The resolution matrix provides information of the Point Spread Functions (PSF) and of the Crosstalk functions (CT), this latter being also called source leakage, as it reflects the influence of a source on its neighbors. The spatial resolution of the inverse operators was first evaluated theoretically and then with real data acquired using electrical median nerve stimulation on five healthy participants. We evaluated the Dipole Localization Error (DLE) and the Spatial Dispersion (SD) of each PSF and CT map. cMEM showed the smallest spatial spread (SD) for both PSF and CT maps, whereas localization errors (DLE) were similar for all methods. Whereas cMEM SD values were lower in MEG compared to hdEEG, the other methods slightly favored hdEEG over MEG. In real data, cMEM provided similar localization error and significantly less spatial spread than other methods for both MEG and hdEEG. Whereas both MEG and hdEEG provided very accurate localizations, all the source imaging methods actually performed better in MEG compared to hdEEG according to all evaluation metrics, probably due to the higher signal-to-noise ratio of the data in MEG. Our overall results show that all investigated methods provide similar localization errors, suggesting very accurate localization for both MEG and hdEEG when similar number of sensors are considered for both modalities. Intrinsic properties of source imaging methods as well as their behavior for well-controlled tasks, suggest an overall better

  16. Maximum time-dependent space-charge limited diode currents

    Energy Technology Data Exchange (ETDEWEB)

    Griswold, M. E. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States); Fisch, N. J. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States)

    2016-01-15

    Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t → ∞, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted.

  17. Some time dependent aspects of fast neutron induced atomic cascades

    International Nuclear Information System (INIS)

    Williams, M.M.R.

    1976-01-01

    Analytical results are obtained for the time-energy distribution of neutrons and the associated displaced atoms slowing down in an amorphous medium according to a general force law. Explicit results are given for the inverse power law, and applications to hard-sphere and Coulomb scattering are discussed. Complete results are obtained for the steady state energy distribution of particles arising from a primary knock-on, and from a neutron initiated cascade. The speed of the slowing down process is assessed by calculating the slowing down time of particles. Two different concepts of slowing down time are discussed, one based upon a density average and the other on a slowing down density average. It is shown that the latter definition is physically more realistic and mathematically simpler. (author)

  18. 2-D CFD time-dependent thermal-hydraulic simulations of CANDU-6 moderator flows

    Energy Technology Data Exchange (ETDEWEB)

    Mehdi Zadeh, Foad [Department of Engineering Physics/Polytechnique Montréal, Montréal, QC (Canada); Étienne, Stéphane [Department of Mechanical Engineering/Polytechnique Montréal, Montréal, QC (Canada); Teyssedou, Alberto, E-mail: alberto.teyssedou@polymtl.ca [Department of Engineering Physics/Polytechnique Montréal, Montréal, QC (Canada)

    2016-12-01

    Highlights: • 2-D time-dependent CFD simulations of CANDU-6 moderator flows are presented. • A thermal-hydraulic code using thermal physical fluid properties is used. • The numerical approach and convergence is validated against available data. • Flow configurations are correlated using Richardson’s number. • Frequency components indicate moderator flow oscillations vs. Richardson numbers. - Abstract: The distribution of the fluid temperature and mass density of the moderator flow in CANDU-6 nuclear power reactors may affect the reactivity coefficient. For this reason, any possible moderator flow configuration and consequently the corresponding temperature distributions must be studied. In particular, the variations of the reactivity may result in major safety issues. For instance, excessive temperature excursions in the vicinity of the calandria tubes nearby local flow stagnation zones, may bring about partial boiling. Moreover, steady-state simulations have shown that for operating condition, intense buoyancy forces may be dominant, which can trigger a thermal stratification. Therefore, the numerical study of the time-dependent flow transition to such a condition, is of fundamental safety concern. Within this framework, this paper presents detailed time-dependent numerical simulations of CANDU-6 moderator flow for a wide range of flow conditions. To get a better insight of the thermal-hydraulic phenomena, the simulations were performed by covering long physical-time periods using an open-source code (Code-Saturne V3) developed by Électricité de France. The results show not only a region where the flow is characterized by coherent structures of flow fluctuations but also the existence of two limit cases where fluid oscillations disappear almost completely.

  19. Benchmarking time-dependent renormalized natural orbital theory with exact solutions for a laser-driven model helium atom

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins

    2016-12-09

    Intense, ultra-short laser pulses interacting with atoms, molecules, clusters, and solids give rise to many new fascinating phenomena, not at all accessible to quantum mechanics textbook perturbation theory. A full numerical solution of the time-dependent Schr¨odinger equation (TDSE) for such strong-field problems is also impossible for more than two electrons. Hence, powerful time-dependent quantum many-body approaches need to be developed. Unfortunately, efficient methods such as time-dependent density functional theory (TDDFT) fail in reproducing experimental observations, in particular if strong correlations are involved. In TDDFT, the approximation not only lies in the so-called exchange correlation potential but also in the density functionals for the observables of interest. In fact, with just the single-particle density alone it is unclear how to calculate, e.g., multiple-ionization probabilities or photoelectron spectra, or, even worse, correlated photoelectron spectra, as measured in nowadays experiments. In general, the simple structure of the time-dependent many-body Schroedinger equation for a highly-dimensional many-body wavefunction can only be traded for more complicated equations of motion for simpler quantities. In this thesis, a theory is examined that goes one step beyond TDDFT as far as the complexity of the propagated quantity is concerned. In time-dependent renormalized natural orbital theory (TDRNOT), the basic quantities that are propagated in time are the eigenvalues and eigenstates of the one-body reduced density matrix (1-RDM). The eigenstates are called natural orbitals (NOs), the eigenvalues are the corresponding occupation numbers (ONs). Compared to TDDFT, the knowledge of the NOs and the ONs relax the problem of calculating observables in practice because they can be used to construct the 1-RDM and the two-body reduced density matrix (2-RDM). After the derivation of the equations of motion for a combination of NOs and ONs, the so

  20. A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique.

    Science.gov (United States)

    Caballero, Marc; Moreira, Ibério de P R; Bofill, Josep Maria

    2013-05-07

    A comparison model is proposed based on the Löwdin partitioning technique to analyze the differences in the treatment of electron correlation by the wave function and density functional models. This comparison model provides a tool to understand the inherent structure of both theories and its discrepancies in terms of the subjacent mathematical structure and the necessary conditions for variationality required for the energy functional. Some numerical results on simple molecules are also reported revealing the known phenomenon of "overcorrelation" of density functional theory methods.

  1. Optimisation of coal blend and bulk density for coke ovens by vibrocompacting technique non-recovery ovens

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, P.P.; Vinoo, D.S.; Yadav, U.S.; Ghosh, S.; Lal, J.P.N. [J.S.W. Steel Ltd, Bellary (India)

    2007-09-15

    The quality of coke produced in a coke oven depends on the coal blend characteristics and carbonisation conditions. Scarcity of good quality coking coal made it necessary to look for techniques capable of producing superior coke from inferior coals. Precarbonisation techniques improve the bulk density of the coal charge and produce good quality coke from inferior coals. The stamp charging technique, the most effective among them requires finer crushing of coal and higher moisture as binder, both requiring additional energy. JSW Steel has adopted vibrocompaction along with non-recovery ovens for its 1.2 Mtpa coke production. This is a highly ecofriendly coke making process producing excellent quality coke from inferior coals. It increases the bulk density of cake, similar to stamp charging, using compaction in place of stamping. A cake density of 1.10 t m{sup -3} has been achieved using the vibrocompacting technique with optimum moisture and crushing fineness. Coal blend containing up to 35% soft coal and coking coal, having 32% volatile matter have been successfully used to produce a coke with coke strength after reaction >65%, coke reactivity index <25% and M10 <6%. The paper discusses the experience of operating vibrocompaction non-recovery coke ovens.

  2. Time-dependent H-like and He-like Al lines produced by ultra-short pulse laser

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Takako; Kato, Masatoshi [National Inst. for Fusion Science, Nagoya (Japan); Shepherd, R.; Young, B.; More, R.; Osterheld, Al

    1998-03-01

    We have performed numerical modeling of time-resolved x-ray spectra from thin foil targets heated by the LLNL Ultra-short pulse (USP) laser. The targets were aluminum foils of thickness ranging from 250 A to 1250 A, heated with 120 fsec pulses of 400 nm light from the USP laser. The laser energy was approximately 0.2 Joules, focused to a 3 micron spot size for a peak intensity near 2 x 10{sup 19} W/cm{sup 2}. Ly{alpha} and He{alpha} lines were recorded using a 900 fsec x-ray streak camera. We calculate the effective ionization, recombination and emission rate coefficients including density effects for H-like and He-like aluminum ions using a collisional radiative model. We calculate time-dependent ion abundances using these effective ionization and recombination rate coefficients. The time-dependent electron temperature and density used in the calculation are based on an analytical model for the hydrodynamic expansion of the target foils. During the laser pulse the target is ionized. After the laser heating stops, the plasma begins to recombine. Using the calculated time dependent ion abundances and the effective emission rate coefficients, we calculate the time dependent Ly{alpha} and He{alpha} lines. The calculations reproduce the main qualitative features of the experimental spectra. (author)

  3. Time Dependent and Steady Uni-axial Elongational Viscosity

    DEFF Research Database (Denmark)

    Nielsen, Jens K.; Rasmussen, Henrik Koblitz; Hassager, Ole

    2005-01-01

    Here we present measurements of transient and steady uni-axial elongational viscosity, using the Filament Stretching Rheometer1 or FSR1 (see Fig. 1) of the following melts: Four narrow MMD polystyrene (PS) samples with weight-average molar mass Mw in the range of 50k to 390k. Three different bi......-disperse samples, mixed from the narrow MMD PS. Two low-density polyethylene (LDPE) melts (Lupolen 1840D and 3020D). A steady-state viscosity was kept for 1-2.5 Hencky strain units in all measurements....

  4. Time-dependent micro-Raman scattering studies of polyvinyl ...

    Indian Academy of Sciences (India)

    2014-02-15

    Feb 15, 2014 ... Abstract. In-situ monitoring of silver nanoparticle formation was studied in thin films of poly- vinyl alcohol and silver nitrate. We proposed the observation of surface-enhanced Raman spec- troscopy (SERS) as a novel and simple technique to record the growth of silver nanoparticles in polyvinyl alcohol thin ...

  5. Simulations of an Argon Z-pinch Implosion with time-dependent non-LTE kinetics

    Science.gov (United States)

    Ouart, N.; Dasgupta, A.; Giuliani, J.; Jones, B.; Ampleford, D.; Harvey-Thompson, A.; Jennings, C.; Tangri, V.; Clark, R.

    2017-10-01

    Three argon gas-puff implosions were performed on the Z-machine at SNL. These three loads had the same density profile from an 8cm dia. nozzle, a 1mg/cm mass, and a 2.5cm length. The experiments produced similar radiative powers and yields. Simulations with the 2D MHD code Mach2-TCRE reproduced the experimental K-shell powers, yields, and emission region. It was also shown that the ratio of the Ly α to He α + IC lines from the simulation had good agreement to measurements after peak K-power; however, the simulation's line ratio was higher prior to the peak power. The authors attribute the difference to 3D effects or on the implicit assumption of steady-state population kinetics. This presentation will illustrate the effect of time-dependent level populations on the radiation from simulations using the NRL DZAPP code. DZAPP is a coupled 1D MHD, detailed non-LTE atomic physics with radiation transport, incorporating a transmission line circuit. The line ratios and K-powers from the steady-state and time-dependent populations will be presented and compared with experiment. This work supported by DOE/NNSA. SNL is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the US DOE/NNSA under contract DE-NA-0003525.

  6. A time-dependent neutron transport model and its coupling to thermal-hydraulics

    International Nuclear Information System (INIS)

    Pautz, A.

    2001-01-01

    A new neutron transport code for time-dependent analyses of nuclear systems has been developed. The code system is based on the well-known Discrete Ordinates code DORT, which solves the steady-state neutron/photon transport equation in two dimensions for an arbitrary number of energy groups and the most common regular geometries. For the implementation of time-dependence a fully implicit first-order scheme was employed to minimize errors due to temporal discretization. This requires various modifications to the transport equation as well as the extensive use of elaborated acceleration mechanisms. The convergence criteria for fluxes, fission rates etc. had to be strongly tightened to ensure the reliability of results. To perform coupled analyses, an interface to the GRS system code ATHLET has been developed. The nodal power densities from the neutron transport code are passed to ATHLET to calculate thermal-hydraulic system parameters, e.g. fuel and coolant temperatures. These are in turn used to generate appropriate nuclear cross sections by interpolation of pre-calculated data sets for each time step. Finally, to demonstrate the transient capabilities of the coupled code system, the research reactor FRM-II has been analysed. Several design basis accidents were modelled, like the loss of off site power, loss of secondary heat sink and unintended control rod withdrawal. (author)

  7. Existence of a time-dependent heat flux-related ponderomotive effect

    International Nuclear Information System (INIS)

    Schamel, H.; Sack, C.

    1980-01-01

    The existence of a new ponderomotive effect associated with high-frequency waves is pointed out. It originates when time-dependency, mean velocities, or divergent heat fluxes are involved and it supplements the two effects known previously, namely, the ponderomotive force and fake heating. Two proofs are presented; the first is obtained by establishing the momentum equations generalized by including radiation effects and the second by solving the quasi-linear-type diffusion equation explicitly. For a time-dependent wave packet the solution exhibits a new contribution in terms of an integral over previous states. Owing to this term, the plasma has a memory which leads to a breaking of the time symmetry of the plasma response. The range, influenced by the localized wave packet, expands during the course of time due to streamers emanating from the wave active region. Perturbations, among which is the heat flux, are carried to remote positions and, consequently, the region accessible to wave heating is increased. The density dip appears to be less pronounced at the center, and its generation and decay are delayed. The analysis includes a self-consistent action of high-frequency waves as well as the case of traveling wave packets. In order to establish the existence of this new effect, the analytical results are compared with recent microwave experiments. The possibility of generating fast particles by this new ponderomotive effect is emphasized

  8. Applying Boundary Conditions Using a Time-Dependent Lagrangian for Modeling Laser-Plasma Interactions

    Science.gov (United States)

    Reyes, Jonathan; Shadwick, B. A.

    2016-10-01

    Modeling the evolution of a short, intense laser pulse propagating through an underdense plasma is of particular interest in the physics of laser-plasma interactions. Numerical models are typically created by first discretizing the equations of motion and then imposing boundary conditions. Using the variational principle of Chen and Sudan, we spatially discretize the Lagrangian density to obtain discrete equations of motion and a discrete energy conservation law which is exactly satisfied regardless of the spatial grid resolution. Modifying the derived equations of motion (e.g., enforcing boundary conditions) generally ruins energy conservation. However, time-dependent terms can be added to the Lagrangian which force the equations of motion to have the desired boundary conditions. Although some foresight is needed to choose these time-dependent terms, this approach provides a mechanism for energy to exit the closed system while allowing the conservation law to account for the loss. An appropriate time discretization scheme is selected based on stability analysis and resolution requirements. We present results using this variational approach in a co-moving coordinate system and compare such results to those using traditional second-order methods. This work was supported by the U. S. Department of Energy under Contract No. DE-SC0008382 and by the National Science Foundation under Contract No. PHY- 1104683.

  9. Analysis of time-dependent particle transport in the tokamak boundary plasma

    Science.gov (United States)

    Rognlien, T. D.; Groebner, R. J.; Nam, S. K.

    2010-11-01

    Plasma particle transport in the edge and scrape-off layer of tokamaks is not well understood but is important for core fueling, helium removal, and impurity intrusion. A simple 1D model is presented to clarify the time-dependent impact of different possible mechanisms including penetration and ionization of recycled or injected neutrals, and plasma diffusion and convection. More detail of edge profile dynamics between Edge-Localized-Modes (ELMs) corresponding to re-building of the pedestal region is studied with the 2D UEDGE transport code. The influence of the ion pinch associated with perpendicular ion viscosity is evaluated. It is assumed that during quasi-steady-state discharges with regularly-spaced bursts of Edge Localized Modes (ELMs), the net pumping of all walls and pumps averaged over an ELM cycle is just sufficient to remove the small neutral beam particle source. The simulation results are then compared with similar time-dependent data for DIII-D edge density profiles between ELMs.

  10. Time-dependent mean-field games in the superquadratic case

    KAUST Repository

    Gomes, Diogo A.

    2016-04-06

    We investigate time-dependent mean-field games with superquadratic Hamiltonians and a power dependence on the measure. Such problems pose substantial mathematical challenges as key techniques used in the subquadratic case, which was studied in a previous publication of the authors, do not extend to the superquadratic setting. The main objective of the present paper is to address these difficulties. Because of the superquadratic structure of the Hamiltonian, Lipschitz estimates for the solutions of the Hamilton−Jacobi equation are obtained here through a novel set of techniques. These explore the parabolic nature of the problem through the nonlinear adjoint method. Well-posedness is proven by combining Lipschitz regularity for the Hamilton−Jacobi equation with polynomial estimates for solutions of the Fokker−Planck equation. Existence of classical solutions is then established under conditions depending only on the growth of the Hamiltonian and the dimension. Our results also add to current understanding of superquadratic Hamilton−Jacobi equations.

  11. Adjoint-Based a Posteriori Error Estimation for Coupled Time-Dependent Systems

    KAUST Repository

    Asner, Liya

    2012-01-01

    We consider time-dependent parabolic problem s coupled across a common interface which we formulate using a Lagrange multiplier construction and solve by applying a monolithic solution technique. We derive an adjoint-based a posteriori error representation for a quantity of interest given by a linear functional of the solution. We establish the accuracy of our error representation formula through numerical experimentation and investigate the effect of error in the adjoint solution. Crucially, the error representation affords a distinction between temporal and spatial errors and can be used as a basis for a blockwise time-space refinement strategy. Numerical tests illustrate the efficacy of the refinement strategy by capturing the distinctive behavior of a localized traveling wave solution. The saddle point systems considered here are equivalent to those arising in the mortar finite element technique for parabolic problems. © 2012 Society for Industrial and Applied Mathematics.

  12. Iterative solution of the time dependent Schrodinger equation

    International Nuclear Information System (INIS)

    Kiss, Zs.G.; Nagy, L.; Borbely, S.; Toekesi, K.

    2011-01-01

    Complete text of publication follows. The most accurate theoretical method used to investigate the interaction between atoms and ultrashort (few-cycle) UV / XUV laser pulses is the direct numerical solution of the time dependent Schrodinger equation (TDSE). The aim of the present work is to test various methods used for the solution of the TDSE, and to find the less resource consuming one. The recently developed iterative solution of TDSE (iTDSE model) is an extension of the momentum-space strongfield approximation (MSSFA), in which the Coulomb potential was considered only as a first order perturbation. In the iTDSE model the higher order terms were gradually introduced, until convergence was achieved. The converged iTDSE results were compared with the 'exact' results, obtained from the direct solution of the TDSE (see [2-3]). The MSSFA method provides accurate results only in the half-cycle pulse limit, and its shortcomings are revealed only in the long pulse limit. As any perturbative approach, the MSSFA time propagation is not unitary (norm of the wave function is not conserved). Beside this due to the weak Coulomb potential (i.e. first order perturbation) the ionization probability amplitude is overestimated and the Δl = ±1 selection rule is not fulfilled, which leads to erroneous wave function dynamics. The direct solution of the TDSE does not have the above presented shortcomings, but during production runs it requires a large amount of CPU power and memory even in the framework of the single active electron approach. The newly implemented extension of the MSSFA model (the iTDSE model) eliminates all the MSSFA model's shortcomings providing accurate results. The main advantage of the iTDSE model is that it requires considerably less computer resources (CPU time and memory) then the direct solution, while it provides results as accurate as the direct solution. The most critical part of the iTDSE approach is the temporal propagation, which involves the

  13. Formation of ion beam with high current density for micro irradiation techniques

    Energy Technology Data Exchange (ETDEWEB)

    Romanenko, A.V.; Ponomarev, A.G.

    2015-04-01

    The paper describes a study of the ion beam formation for irradiation of microareas of construction materials with individual grains. A numerical simulation of the microbeam formation was performed with profiles of current density distribution close to rectangular to obtain uniform dose. Ion beams with the total current on the target 10–100 nA were considered. An approach for beam focusing with energy variation without moving a sample was considered. The ability to create current density distributions close to uniform in the target plane was experimentally validated.

  14. The RF charge pump technique for measuring the interface state density on leaky dielectrics

    NARCIS (Netherlands)

    Sasse, G.T.; de Vries, Hendrikus; Vries, Henk; Schmitz, Jurriaan

    In this work the RF charge pump technique is presented. It is shown that this technique can rovide charge pump data of devices that have a leakage current too high for classical charge pump measurements. The methodology of accurately performing RF charge pump measurements is discussed and

  15. Validation of NeQuick TEC data ingestion technique against C/NOFS and EISCAT electron density measurements

    Science.gov (United States)

    Nigussie, M.; Radicella, S. M.; Damtie, B.; Yizengaw, E.; Nava, B.; Roininen, L.

    2016-07-01

    This paper investigates a technique to estimate near-real-time electron density structure of the ionosphere. Ground-based GPS receiver total electron content (TEC) at low and high latitudes has been used to assist the NeQuick 2 model. First, we compute model input (effective ionization level) when the modeled slant TEC (sTEC) best fits the measured sTEC by single GPS receiver (reference station). Then we run the model at different locations nearby the reference station and produce the spatial distribution of the density profiles of the ionosphere in the East African region. We investigate the performance of the model, before and after data ingestion in estimating the topside ionosphere density profiles. This is carried out by extracting in situ density from the model at the corresponding location of C/NOFS (Communication/Navigation Outage Forecast System) satellite orbit and comparing the modeled ion density with the in situ ion density observed by Planar Langmuir Probe onboard C/NOFS. It is shown that the performance of the model after data ingestion reproduces the topside ionosphere better up to about 824 km away from the reference station than that before adaptation. Similarly, for high-latitude region, NeQuick 2 adapted to sTEC obtained from high-latitude (Tromsø in Norway) GPS receiver and the model used to reproduce parameters measured by European Incoherent Scatter Scientific Association (EISCAT) VHF radar. It is shown that the model after adaptation shows considerable improvement in estimating EISCAT measurements of electron density profile, F2 peak density, and height.

  16. Hamiltonian Dynamics and Adiabatic Invariants for Time-Dependent Superconducting Qubit-Oscillators and Resonators in Quantum Computing Systems

    Directory of Open Access Journals (Sweden)

    Jeong Ryeol Choi

    2015-01-01

    Full Text Available An adiabatic invariant, which is a conserved quantity, is useful for studying quantum and classical properties of dynamical systems. Adiabatic invariants for time-dependent superconducting qubit-oscillator systems and resonators are investigated using the Liouville-von Neumann equation. At first, we derive an invariant for a simple superconducting qubit-oscillator through the introduction of its reduced Hamiltonian. Afterwards, an adiabatic invariant for a nanomechanical resonator linearly interfaced with a superconducting circuit, via a coupling with a time-dependent strength, is evaluated using the technique of unitary transformation. The accuracy of conservation for such invariant quantities is represented in detail. Based on the results of our developments in this paper, perturbation theory is applicable to the research of quantum characteristics of more complicated qubit systems that are described by a time-dependent Hamiltonian involving nonlinear terms.

  17. Uncertainty Propagation Analysis for the Monte Carlo Time-Dependent Simulations

    International Nuclear Information System (INIS)

    Shaukata, Nadeem; Shim, Hyung Jin

    2015-01-01

    In this paper, a conventional method to control the neutron population for super-critical systems is implemented. Instead of considering the cycles, the simulation is divided in time intervals. At the end of each time interval, neutron population control is applied on the banked neutrons. Randomly selected neutrons are discarded, until the size of neutron population matches the initial neutron histories at the beginning of time simulation. A time-dependent simulation mode has also been implemented in the development version of SERPENT 2 Monte Carlo code. In this mode, sequential population control mechanism has been proposed for modeling of prompt super-critical systems. A Monte Carlo method has been properly used in TART code for dynamic criticality calculations. For super-critical systems, the neutron population is allowed to grow over a period of time. The neutron population is uniformly combed to return it to the neutron population started with at the beginning of time boundary. In this study, conventional time-dependent Monte Carlo (TDMC) algorithm is implemented. There is an exponential growth of neutron population in estimation of neutron density tally for super-critical systems and the number of neutrons being tracked exceed the memory of the computer. In order to control this exponential growth at the end of each time boundary, a conventional time cut-off controlling population strategy is included in TDMC. A scale factor is introduced to tally the desired neutron density at the end of each time boundary. The main purpose of this paper is the quantification of uncertainty propagation in neutron densities at the end of each time boundary for super-critical systems. This uncertainty is caused by the uncertainty resulting from the introduction of scale factor. The effectiveness of TDMC is examined for one-group infinite homogeneous problem (the rod model) and two-group infinite homogeneous problem. The desired neutron density is tallied by the introduction of

  18. Numerical investigation of time-dependent cloud cavitating flow around a hydrofoil

    Directory of Open Access Journals (Sweden)

    Zhang De-Sheng

    2016-01-01

    Full Text Available Time-dependent cloud cavitation around the 2-D Clark-Y hydrofoil was investigated in this paper based on an improved filter based model and a density correction method. The filter-scale in filter based model simulation was discussed and validated according to the grid size. Numerical results show that in the transition from sheet cavitation to cloud cavitation, the sheet cavity grows slowly to the maximum length during the re-entrant jet develops. The mild shedding bubble cluster convects downwards the hydrofoil and continues to grow up after detaching from the suction surface of hydrofoil, and a bubble cluster introduced at the rear part of hydrofoil. While the sheet cavity generates, the bubble cluster breakups.

  19. On particle emission in the time-dependent Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Maedler, P.

    1984-01-01

    Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission

  20. Langevin equation with time dependent linear force and periodic load force: stochastic resonance

    Science.gov (United States)

    Sau Fa, Kwok

    2017-11-01

    The motion of a particle described by the Langevin equation with constant diffusion coefficient, time dependent linear force (ω (1+α \\cos ({ω }1t))x) and periodic load force ({A}0\\cos ({{Ω }}t)) is investigated. Analytical solutions for the probability density function (PDF) and n-moment are obtained and analysed. For {ω }1\\gg α ω the influence of the periodic term α \\cos ({ω }1t) is negligible to the PDF and n-moment for any time; this result shows that the statistical averages such as n-moments and the PDF have no access to some information of the system. For small and intermediate values of {ω }1 the influence of the periodic term α \\cos ({ω }1t) to the system is also analysed; in particular the system may present multiresonance. The solutions are obtained in a direct and pedagogical manner readily understandable by graduate students.

  1. Time-dependent perpendicular fluctuations in the driven lattice Lorentz gas

    Science.gov (United States)

    Leitmann, Sebastian; Schwab, Thomas; Franosch, Thomas

    2018-02-01

    We present results for the fluctuations of the displacement of a tracer particle on a planar lattice pulled by a step force in the presence of impenetrable, immobile obstacles. The fluctuations perpendicular to the applied force are evaluated exactly in first order of the obstacle density for arbitrarily strong pulling and all times. The complex time-dependent behavior is analyzed in terms of the diffusion coefficient, local exponent, and the non-Skellam parameter, which quantifies deviations from the dynamics on the lattice in the absence of obstacles. The non-Skellam parameter along the force is analyzed in terms of an asymptotic model and reveals a power-law growth for intermediate times.

  2. COST Action ES1401 TIDES: a European network on TIme DEpendent Seismology

    Science.gov (United States)

    Morelli, Andrea

    2016-04-01

    Using the full-length records of seismic events and background ambient noise, today seismology is going beyond still-life snapshots of the interior of the Earth, and look into time-dependent changes of its properties. Data availability has grown dramatically with the expansion of seismographic networks and data centers, so as to enable much more detailed and accurate analyses. COST Action ES1401 TIDES (TIme DEpendent Seismology; http://tides-cost.eu) aims at structuring the EU seismological community to enable development of data-intensive, time-dependent techniques for monitoring Earth active processes (e.g., earthquakes, volcanic eruptions, landslides, glacial earthquakes) as well as oil/gas reservoirs. The main structure of TIDES is organised around working groups on: Workflow integration of data and computing resources; Seismic interferometry and ambient noise; Forward problems and High-performance computing applications; Seismic tomography, full waveform inversion and uncertainties; Applications in the natural environment and industry. TIDES is an open network of European laboratories with complementary skills, and is organising a series of events - workshops and advanced training schools - as well as supporting short-duration scientific stays. The first advanced training school was held in Bertinoro (Italy) on June 2015, with attendance of about 100 participants from 20 European countries, was devoted to how to manage and model seismic data with modern tools. The next school, devoted to ambient noise, will be held in 2016 Portugal: the program will be announced at the time of this conference. TIDES will strengthen Europe's role in a critical field for natural hazards and natural resource management.

  3. Contribution of acoustic modes to the density of vibrational states measured by inelastic scattering techniques

    International Nuclear Information System (INIS)

    Chumakov, A. I.; Bosak, A.; Rueffer, R.

    2009-01-01

    We consider the contribution of acoustic modes to the density of vibrational states measured by nuclear inelastic, inelastic x-ray, and inelastic neutron scattering. In nuclear and x-ray scattering, the low-energy part of the density of states (DOS) is compared with the contribution of acoustic modes to the generalized density of states. Different to that, in neutron scattering the DOS is compared with the contribution of acoustic modes to the true density of states. We argue that in general this is not correct and that similar to nuclear and x-ray scattering, the neutron data in most cases must also be compared with the contribution of acoustic modes to the generalized DOS. For neutron scattering, this contribution usually is smaller than the contribution to the true DOS. Thus, the comparison of the neutron data with the contribution of acoustic modes to the true DOS systematically overestimates the level of acoustic modes. However, an extrapolation of the neutron DOS to zero energy often exceeds even this overestimated level. In our eyes, even for glasses the manifold excess of the extrapolation of the neutron DOS to zero energy over the expected level of acoustic modes seems to be unreasonable even though in this case one can still argue on existing of additional soft modes. However, a similar excess observed also for crystalline samples clearly indicates an uncertainty of the absolute scale of the DOS measured by neutron scattering.

  4. Time-dependence in relativistic collisionless shocks: theory of the variable

    Energy Technology Data Exchange (ETDEWEB)

    Spitkovsky, A

    2004-02-05

    We describe results from time-dependent numerical modeling of the collisionless reverse shock terminating the pulsar wind in the Crab Nebula. We treat the upstream relativistic wind as composed of ions and electron-positron plasma embedded in a toroidal magnetic field, flowing radially outward from the pulsar in a sector around the rotational equator. The relativistic cyclotron instability of the ion gyrational orbit downstream of the leading shock in the electron-positron pairs launches outward propagating magnetosonic waves. Because of the fresh supply of ions crossing the shock, this time-dependent process achieves a limit-cycle, in which the waves are launched with periodicity on the order of the ion Larmor time. Compressions in the magnetic field and pair density associated with these waves, as well as their propagation speed, semi-quantitatively reproduce the behavior of the wisp and ring features described in recent observations obtained using the Hubble Space Telescope and the Chandra X-Ray Observatory. By selecting the parameters of the ion orbits to fit the spatial separation of the wisps, we predict the period of time variability of the wisps that is consistent with the data. When coupled with a mechanism for non-thermal acceleration of the pairs, the compressions in the magnetic field and plasma density associated with the optical wisp structure naturally account for the location of X-ray features in the Crab. We also discuss the origin of the high energy ions and their acceleration in the equatorial current sheet of the pulsar wind.

  5. Revisiting gamma-ray burst afterglows with time-dependent parameters

    Science.gov (United States)

    Yang, Chao; Zou, Yuan-Chuan; Chen, Wei; Liao, Bin; Lei, Wei-Hua; Liu, Yu

    2018-02-01

    The relativistic external shock model of gamma-ray burst (GRB) afterglows has been established with five free parameters, i.e., the total kinetic energy E, the equipartition parameters for electrons {{ε }}{{e}} and for the magnetic field {{ε }}{{B}}, the number density of the environment n and the index of the power-law distribution of shocked electrons p. A lot of modified models have been constructed to consider the variety of GRB afterglows, such as: the wind medium environment by letting n change with radius, the energy injection model by letting kinetic energy change with time and so on. In this paper, by assuming all four parameters (except p) change with time, we obtain a set of formulas for the dynamics and radiation, which can be used as a reference for modeling GRB afterglows. Some interesting results are obtained. For example, in some spectral segments, the radiated flux density does not depend on the number density or the profile of the environment. As an application, through modeling the afterglow of GRB 060607A, we find that it can be interpreted in the framework of the time dependent parameter model within a reasonable range.

  6. Time-Dependent Diffusion MRI in Cancer: Tissue Modeling and Applications

    Directory of Open Access Journals (Sweden)

    Olivier Reynaud

    2017-11-01

    Full Text Available In diffusion weighted imaging (DWI, the apparent diffusion coefficient (ADC has been recognized as a useful and sensitive surrogate for cell density, paving the way for non-invasive tumor staging, and characterization of treatment efficacy in cancer. However, microstructural parameters, such as cell size, density and/or compartmental diffusivities affect diffusion in various fashions, making of conventional DWI a sensitive but non-specific probe into changes happening at cellular level. Alternatively, tissue complexity can be probed and quantified using the time dependence of diffusion metrics, sometimes also referred to as temporal diffusion spectroscopy when only using oscillating diffusion gradients. Time-dependent diffusion (TDD is emerging as a strong candidate for specific and non-invasive tumor characterization. Despite the lack of a general analytical solution for all diffusion times/frequencies, TDD can be probed in various regimes where systems simplify in order to extract relevant information about tissue microstructure. The fundamentals of TDD are first reviewed (a in the short time regime, disentangling structural and diffusive tissue properties, and (b near the tortuosity limit, assuming weakly heterogeneous media near infinitely long diffusion times. Focusing on cell bodies (as opposed to neuronal tracts, a simple but realistic model for intracellular diffusion can offer precious insight on diffusion inside biological systems, at all times. Based on this approach, the main three geometrical models implemented so far (IMPULSED, POMACE, VERDICT are reviewed. Their suitability to quantify cell size, intra- and extracellular spaces (ICS and ECS and diffusivities are assessed. The proper modeling of tissue membrane permeability—hardly a newcomer in the field, but lacking applications—and its impact on microstructural estimates are also considered. After discussing general issues with tissue modeling and microstructural parameter

  7. Complex Langevin simulation of QCD at finite density and low temperature using the deformation technique

    Science.gov (United States)

    Nagata, Keitro; Nishimura, Jun; Shimasaki, Shinji

    2018-03-01

    We study QCD at finite density and low temperature by using the complex Langevin method. We employ the gauge cooling to control the unitarity norm and intro-duce a deformation parameter in the Dirac operator to avoid the singular-drift problem. The reliability of the obtained results are judged by the probability distribution of the magnitude of the drift term. By making extrapolations with respect to the deformation parameter using only the reliable results, we obtain results for the original system. We perform simulations on a 43 × 8 lattice and show that our method works well even in the region where the reweighing method fails due to the severe sign problem. As a result we observe a delayed onset of the baryon number density as compared with the phase-quenched model, which is a clear sign of the Silver Blaze phenomenon.

  8. Investigation of space charge in low-density polyethylene using a field probe technique

    DEFF Research Database (Denmark)

    Khalil, M. Salah; Hansen, Bo Svarrer

    1988-01-01

    A test method that uses a capacitive field probe to investigate the space charge distribution in low-density polyethylene (LDPE) is described. Specimens of 7-mm thickness were stressed under 100 kV DC at room temperature and for different time periods. The results indicate that the LDPE insulation...... layer between electrodes is occupied by positive and negative homocharges. The dependence of space charge distribution on the stressing time is also evident...

  9. FAST: a three-dimensional time-dependent FEL simulation code

    International Nuclear Information System (INIS)

    Saldin, E.L.; Schneidmiller, E.A.; Yurkov, M.V.

    1999-01-01

    In this report we briefly describe the three-dimensional, time-dependent FEL simulation code FAST. The equations of motion of the particles and Maxwell's equations are solved simultaneously taking into account the slippage effect. Radiation fields are calculated using an integral solution of Maxwell's equations. A special technique has been developed for fast calculations of the radiation field, drastically reducing the required CPU time. As a result, the developed code allows one to use a personal computer for time-dependent simulations. The code allows one to simulate the radiation from the electron bunch of any transverse and longitudinal bunch shape; to simulate simultaneously an external seed with superimposed noise in the electron beam; to take into account energy spread in the electron beam and the space charge fields; and to simulate a high-gain, high-efficiency FEL amplifier with a tapered undulator. It is important to note that there are no significant memory limitations in the developed code and an electron bunch of any length can be simulated

  10. Effects of Time-Dependent Inflow Perturbations on Turbulent Flow in a Street Canyon

    Science.gov (United States)

    Duan, G.; Ngan, K.

    2017-12-01

    Urban flow and turbulence are driven by atmospheric flows with larger horizontal scales. Since building-resolving computational fluid dynamics models typically employ steady Dirichlet boundary conditions or forcing, the accuracy of numerical simulations may be limited by the neglect of perturbations. We investigate the sensitivity of flow within a unit-aspect-ratio street canyon to time-dependent perturbations near the inflow boundary. Using large-eddy simulation, time-periodic perturbations to the streamwise velocity component are incorporated via the nudging technique. Spatial averages of pointwise differences between unperturbed and perturbed velocity fields (i.e., the error kinetic energy) show a clear dependence on the perturbation period, though spatial structures are largely insensitive to the time-dependent forcing. The response of the error kinetic energy is maximized for perturbation periods comparable to the time scale of the mean canyon circulation. Frequency spectra indicate that this behaviour arises from a resonance between the inflow forcing and the mean motion around closed streamlines. The robustness of the results is confirmed using perturbations derived from measurements of roof-level wind speed.

  11. Dynamic response of tube bundles with time-dependent boundary conditions

    International Nuclear Information System (INIS)

    Chaushioung Yeh; Ingtzer Hwang

    1993-01-01

    For the problems of dynamic response of tube bundles in incompressible fluid, the fluid-inertia loading must be included in the governing equations of coupled motion of array of tubes. This inertia loading (hydrodynamic force) can be formulated as an added mass matrix by using boundary element technique for whatever shapes of tubes in an arbitrary array. To deal with the vibration of tube bundles with time-dependent boundary conditions, a general method is established. The complete solution of this linear partial differential equation can be divided into two parts; quasi-static and dynamic solutions, each satisfies the non-homogeneous boundary conditions and homogeneous conditions, respectively. In this paper, a method based on Betti's law and developed by Yeh and Liaw is adopted to find the solution without pursuing the quasistatic solution explicitly. The effects of the time-dependent boundary conditions on the responses of tube bundles of different shapes and arrays are analyzed and discussed in this paper

  12. A hybrid metaheuristic for the time-dependent vehicle routing problem with hard time windows

    Directory of Open Access Journals (Sweden)

    N. Rincon-Garcia

    2017-01-01

    Full Text Available This article paper presents a hybrid metaheuristic algorithm to solve the time-dependent vehicle routing problem with hard time windows. Time-dependent travel times are influenced by different congestion levels experienced throughout the day. Vehicle scheduling without consideration of congestion might lead to underestimation of travel times and consequently missed deliveries. The algorithm presented in this paper makes use of Large Neighbourhood Search approaches and Variable Neighbourhood Search techniques to guide the search. A first stage is specifically designed to reduce the number of vehicles required in a search space by the reduction of penalties generated by time-window violations with Large Neighbourhood Search procedures. A second stage minimises the travel distance and travel time in an ‘always feasible’ search space. Comparison of results with available test instances shows that the proposed algorithm is capable of obtaining a reduction in the number of vehicles (4.15%, travel distance (10.88% and travel time (12.00% compared to previous implementations in reasonable time.

  13. The time-dependent simplified P2 equations: Asymptotic analyses and numerical experiments

    International Nuclear Information System (INIS)

    Shin, U.; Miller, W.F. Jr.

    1998-01-01

    Using an asymptotic expansion, the authors found that the modified time-dependent simplified P 2 (SP 2 ) equations are robust, high-order, asymptotic approximations to the time-dependent transport equation in a physical regime in which the conventional time-dependent diffusion equation is the leading-order approximation. Using diffusion limit analysis, they also asymptotically compared three competitive time-dependent equations (the telegrapher's equation, the time-dependent SP 2 equations, and the time-dependent simplified even-parity equation). As a result, they found that the time-dependent SP 2 equations contain higher-order asymptotic approximations to the time-dependent transport equation than the other competitive equations. The numerical results confirm that, in the vast majority of cases, the time-dependent SP 2 solutions are significantly more accurate than the time-dependent diffusion and the telegrapher's solutions. They have also shown that the time-dependent SP 2 equations have excellent characteristics such as rotational invariance (which means no ray effect), good diffusion limit behavior, guaranteed positivity in diffusive regimes, and significant accuracy, even in deep-penetration problems. Through computer-running-time tests, they have shown that the time-dependent SP 2 equations can be solved with significantly less computational effort than the conventionally used, time-dependent S N equations (for N > 2) and almost as fast as the time-dependent diffusion equation. From all these results, they conclude that the time-dependent SP 2 equations should be considered as an important competitor for an improved approximately transport equations solver. Such computationally efficient time-dependent transport models are important for problems requiring enhanced computational efficiency, such as neutronics/fluid-dynamics coupled problems that arise in the analyses of hypothetical nuclear reactor accidents

  14. Exact solution of a quantum forced time-dependent harmonic oscillator

    Science.gov (United States)

    Yeon, Kyu Hwang; George, Thomas F.; Um, Chung IN

    1992-01-01

    The Schrodinger equation is used to exactly evaluate the propagator, wave function, energy expectation values, uncertainty values, and coherent state for a harmonic oscillator with a time dependent frequency and an external driving time dependent force. These quantities represent the solution of the classical equation of motion for the time dependent harmonic oscillator.

  15. SAM-CE, Time-Dependent 3-D Neutron Transport, Gamma Transport in Complex Geometry by Monte-Carlo

    International Nuclear Information System (INIS)

    2003-01-01

    1 - Nature of physical problem solved: The SAM-CE system comprises two Monte Carlo codes, SAM-F and SAM-A. SAM-F supersedes the forward Monte Carlo code, SAM-C. SAM-A is an adjoint Monte Carlo code designed to calculate the response due to fields of primary and secondary gamma radiation. The SAM-CE system is a FORTRAN Monte Carlo computer code designed to solve the time-dependent neutron and gamma-ray transport equations in complex three-dimensional geometries. SAM-CE is applicable for forward neutron calculations and for forward as well as adjoint primary gamma-ray calculations. In addition, SAM-CE is applicable for the gamma-ray stage of the coupled neutron-secondary gamma ray problem, which may be solved in either the forward or the adjoint mode. Time-dependent fluxes, and flux functionals such as dose, heating, count rates, etc., are calculated as functions of energy, time and position. Multiple scoring regions are permitted and these may be either finite volume regions or point detectors or both. Other scores of interest, e.g., collision and absorption densities, etc., are also made. 2 - Method of solution: A special feature of SAM-CE is its use of the 'combinatorial geometry' technique which affords the user geometric capabilities exceeding those available with other commonly used geometric packages. All nuclear interaction cross section data (derived from the ENDF for neutrons and from the UNC-format library for gamma-rays) are tabulated in point energy meshes. The energy meshes for neutrons are internally derived, based on built-in convergence criteria and user- supplied tolerances. Tabulated neutron data for each distinct nuclide are in unique and appropriate energy meshes. Both resolved and unresolved resonance parameters from ENDF data files are treated automatically, and extremely precise and detailed descriptions of cross section behaviour is permitted. Such treatment avoids the ambiguities usually associated with multi-group codes, which use flux

  16. Time-dependent mechanical characteristics measured through the use of a microindentation technique

    Czech Academy of Sciences Publication Activity Database

    Minster, Jiří; Bláhová, O.; Lukeš, J.; Němeček, J.

    2010-01-01

    Roč. 14, č. 3 (2010), s. 243-251 ISSN 1385-2000 R&D Projects: GA AV ČR(CZ) IAA200710801 Institutional research plan: CEZ:AV0Z20710524 Keywords : materials testing * microindentation * viscoelastic compliance * relaxation modulus Subject RIV: JI - Composite Materials Impact factor: 0.955, year: 2010

  17. Time-dependent reliability of corrosion-affected RC beams. Part 3: Effect of corrosion initiation time and its variability on time-dependent failure probability

    International Nuclear Information System (INIS)

    Bhargava, Kapilesh; Mori, Yasuhiro; Ghosh, A.K.

    2011-01-01

    This paper forms the third part of a study which addresses time-dependent reliability analyses of reinforced concrete (RC) beams affected by reinforcement corrosion. Parts 1 and 2 of the reliability study are presented in companion papers. Part 1 of the reliability study presents evaluation of probabilistic descriptions for time-dependent strengths of a typical simply supported corrosion-affected RC beam. These probabilistic descriptions, i.e., mean and coefficient of variation (c.o.v.) for the time-dependent strengths are presented for two limit states: (a) flexural failure; and (b) shear failure. Part 2 of the reliability study presents evaluation of time-dependent failure probability for the considered RC beam by utilizing the information on probabilistic descriptions for time-dependent strengths available in Part 1. Evaluation of time-dependent failure probability considering the variability in time-dependent strengths and/or time-dependent degradation functions is also presented. This paper investigates the effects of time to corrosion initiation and its variability on failure probability of the same RC beam presented in companion papers. By considering variability in the identified variables that could affect the expected time of first corrosion, simple estimations are presented for mean time to corrosion initiation and variability associated with time to corrosion initiation. Evaluation of time-dependent failure probability for the beam is presented by considering estimated probabilistic descriptions, i.e., mean and c.o.v. for time to corrosion initiation. Parametric analyses show that failure probability for the beam is sensitive to the mode of strength degradation and time to corrosion initiation.

  18. Attainable conditions and exact invariant for the time-dependent harmonic oscillator

    Energy Technology Data Exchange (ETDEWEB)

    Guasti, Manuel Fernandez [Lab. de Optica Cuantica, Dep. de Fisica, Universidad A. Metropolitana, Unidad Iztapalapa, Mexico DF, Ap. Post. 55-534 (Mexico)

    2006-09-22

    The time-dependent oscillator equation is solved numerically for various trajectories in amplitude and phase variables. The solutions exhibit a finite time-dependent parameter whenever the squared amplitude times the derivative of the phase is invariant. If the invariant relationship does not hold, the time-dependent parameter has divergent singularities. These observations lead to the proposition that the harmonic oscillator equation with finite time-dependent parameter must have amplitude and phase solutions fulfilling the invariant relationship. Since the time-dependent parameter or the potential must be finite for any real oscillator implementation, the invariant must hold for any such physically realizable system.

  19. Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques.

    Science.gov (United States)

    Klawohn, Sascha; Bahmann, Hilke; Kaupp, Martin

    2016-09-13

    We present the first implementation of the derivative of the local hybrid exchange-correlation energy with respect to the displacement of nuclei in a Gaussian-type atomic basis set. This extends a recent efficient implementation of local hybrid functionals for self-consistent Kohn-Sham and linear-response TDDFT calculations into the TURBOMOLE program package. In contrast to seminumerical schemes for global exact-exchange admixtures and to the related SCF and TDDFT implementations of local hybrid functionals, additional analytical integrals have to be evaluated at each grid point in the case of molecular gradients. The overall efficiency of the present scheme is improved through prescreening with the density matrix (P-junctions), as well as with spherical overlap estimates (S-junctions). Comparative timings for structure optimizations with local vs global hybrid functionals are discussed while gauging the accuracy for S- and P-junctions using varying thresholds. Local hybrids are furthermore assessed for structure optimization and harmonic vibrational frequency calculations (using numerical second derivatives) of a selection of test systems, comparing with experimental data and some widely used density functionals.

  20. Online Support Vector Regression with Varying Parameters for Time-Dependent Data

    International Nuclear Information System (INIS)

    Omitaomu, Olufemi A.; Jeong, Myong K.; Badiru, Adedeji B.

    2011-01-01

    Support vector regression (SVR) is a machine learning technique that continues to receive interest in several domains including manufacturing, engineering, and medicine. In order to extend its application to problems in which datasets arrive constantly and in which batch processing of the datasets is infeasible or expensive, an accurate online support vector regression (AOSVR) technique was proposed. The AOSVR technique efficiently updates a trained SVR function whenever a sample is added to or removed from the training set without retraining the entire training data. However, the AOSVR technique assumes that the new samples and the training samples are of the same characteristics; hence, the same value of SVR parameters is used for training and prediction. This assumption is not applicable to data samples that are inherently noisy and non-stationary such as sensor data. As a result, we propose Accurate On-line Support Vector Regression with Varying Parameters (AOSVR-VP) that uses varying SVR parameters rather than fixed SVR parameters, and hence accounts for the variability that may exist in the samples. To accomplish this objective, we also propose a generalized weight function to automatically update the weights of SVR parameters in on-line monitoring applications. The proposed function allows for lower and upper bounds for SVR parameters. We tested our proposed approach and compared results with the conventional AOSVR approach using two benchmark time series data and sensor data from nuclear power plant. The results show that using varying SVR parameters is more applicable to time dependent data.

  1. Global, finite energy, weak solutions for the NLS with rough, time-dependent magnetic potentials

    Science.gov (United States)

    Antonelli, Paolo; Michelangeli, Alessandro; Scandone, Raffaele

    2018-04-01

    We prove the existence of weak solutions in the space of energy for a class of nonlinear Schrödinger equations in the presence of a external, rough, time-dependent magnetic potential. Under our assumptions, it is not possible to study the problem by means of usual arguments like resolvent techniques or Fourier integral operators, for example. We use a parabolic regularisation, and we solve the approximating Cauchy problem. This is achieved by obtaining suitable smoothing estimates for the dissipative evolution. The total mass and energy bounds allow to extend the solution globally in time. We then infer sufficient compactness properties in order to produce a global-in-time finite energy weak solution to our original problem.

  2. Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

    International Nuclear Information System (INIS)

    Christov, Ivan P.

    2016-01-01

    In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.

  3. Theories of time-dependent and time-independent nearside-farside reactive scattering dynamics

    Science.gov (United States)

    Monks, Phillip David Durrant

    The first application of nearside-farside (NF) theory is made to the time-dependent partial wave series (PWS) representation of the scattering amplitude for the reaction H + D[2](v = 0,j = 0, m = 0) → HD(v' = 3,j' = 0, m'= 0) + D. Time-dependent NF angular distributions and time-dependent NF local angular momenta (LAMs) are defined and used to analyse the dynamics in terms of time- direct and time-delayed reaction mechanisms. The concept of a cumulative time-evolving differential cross section (DCS) is introduced and used to provide a new method for visualising the time evolution of a chemical reaction. Time-independent NF DCS and LAM analyses of the H + D[2] reaction are presented, highlighting a distinctive "trench-ridge" feature present in the full and N LAMs. It is used to define a cut line which separates the energy-analogs of the two time- distinct reaction mechanisms. This trench-ridge feature is shown to be an interference between the time-direct (backward-scattered) and time-delayed (forward-scattered) reaction mechanisms. Resummation PWS theory is used to "clean" plots of the NF DCSs and LAMs of unphysical effects. A limitation of the resummation theory is described, whereby unphysical behaviour is sometimes introduced into the N and F subamplitudes. A technique for predicting and avoiding these undesired effects is used to further improve the usefulness of the resummation technique. The fundamental identity for NF local angular momenta is stated and derived by two methods. This identity gives rise to a CLAM plot (where CLAM denotes Cross section x LAM), which provides insight into the empirical obsei'vation that DCS and LAM analyses give consistent, yet complementary, information on the reaction dynamics. Applications are reported for the H + D[2] reaction, as well as for F + H[2](v = 0,j=0, m = 0)→ FH(v' = 3,j' = 3, m' = 0) + H. The angular time-delay for a state-to-state reactive collision often displays complicated behaviour. It is shown for the H

  4. Time-dependent convective flows with high viscosity contrasts under micro gravity conditions.

    Science.gov (United States)

    Zaussinger, Florian; Egbers, Christoph; Krebs, Andreas; Schwarzbach, Felix; Kunze, Christian

    2015-04-01

    Thermal driven convection in spherical geometry is of main interest in geo- and astrophysical research. To capture certain aspects of temperature dependent viscosity we investigate the micro-gravity experiment GeoFlow-IIb, located on the ISS. This unique experimental setup consists of a bottom heated and top cooled spherical gap, filled with the silicon oil 1-Nonanol. However, rotation and varying temperature gradients can be applied, to spread the experimental parameter space. The main focus of the current mission is the investigation of time dependent convective flow structures. Since the ISS requirements makes it impossible to use tracer particles, the flow structures are captured by interferometry, whose outcome is analysed by an ground based adapted image processing technique. To guarantee valid results the experimental time of each parameter is in the order of the thermal time scale, which is about 40 min. We are presenting latest results of plume-like and sheet-like time-dependent convective patterns in the spherical shell, their evolution and temporal behaviour under high viscosity contrasts. Due to an unexpected nonlinear coupling between the temperature dependent viscosity of the working fluid and the applied dielectrophoretic force field, we are able to maintain a viscosity contrast of 50 and more. This gives the chance to compare cautiously our experimental results with theoretical assumptions of the mantle convection theory. Besides, numerical simulations in the same parameter regime are performed, which give the opportunity to deduce the internal structure of the experimental flow flied. The main focus of the presented results are the long time temporal evolution of convective plumes in the spherical gap, image capturing- and processing techniques and the deduction of the internal flow field based on planar interferometry pictures.

  5. Simulation of time-dependent free-surface Navier-Stokes flows

    International Nuclear Information System (INIS)

    Muldowney, G.P.

    1989-01-01

    Two numerical methods for simulation of time-dependent free-surface Navier-Stokes flows are developed. Both techniques are based on semi-implicit time advancement of the momentum equations, integral formulation of the spatial problem at each timestep, and spectral-element discretization to solve the resulting integral equation. Central to each algorithm is a boundary-specific solution step which permits the spatial treatment in two dimensions to be performed in O(N 3 ) operations per timestep despite the presence of deforming geometry. The first approach is a domain-integral formulation involving integrals over the entire flow domain of kernel functions which arise in time-differencing the Navier-Stokes equations. The second is a particular-solution formulation which replaces domain integration with an iterative scheme to generate particular velocity and pressure fields on individual elements, followed by a patching step to produce a particular solution continuous over the full domain. Two of the most difficult aspects of viscous free-surface flow simulations, namely time-dependent geometry and nontrivial boundary conditions, are well accommodated by these integral equation techniques. In addition the methods offer spectral accuracy in space and admit arbitrarily high-order discretization in time. For large-scale computations and/or long-term time advancement the domain-integral algorithm must be executed on a supercomputer to deliver results in reasonable processing time. A detailed simulation of gas liquid flow with full resolution of the free phase boundary requires approximately five CPU hours at 80 megaflops

  6. On the subsystem formulation of linear-response time-dependent DFT.

    Science.gov (United States)

    Pavanello, Michele

    2013-05-28

    A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

  7. Time dependent auto-correlation, autospectrum and decay ratio estimation of transient signals in JET soft X-ray records

    International Nuclear Information System (INIS)

    Por, G.

    1999-08-01

    A program package was developed to estimate the time dependent auto-correlation function (ACF) from the time signals of soft X-ray records taken along the various lines-of-sights in JET-SHOTS, and also to estimate the time dependent Decay Ratio (DR) from that. On the basis of ACF the time dependent auto-power spectral density (APSD) was also calculated. The steps and objectives of this work were: eliminating the white detection noise, trends and slow variation from the time signals, since ordinary methods can give good estimate of the time dependent ACF and DR only for 'nearly' stationary signals, developing an automatic algorithm for finding the maxima and minima of ACF, since they are the basis for DR estimation, evaluating and testing different DR estimators for JET-SHOT, with the aim of finding parts of the signals, where the oscillating character is strong, estimating time dependent ACF and APSD that can follow the relatively fast variation in the time signal. The methods that we have developed for data processing of transient signals are: White detection noise removal and preparation for trend removal - weak components, white detection noise and high frequency components are filtered from the signal using the so-called soft-threshold wavelet filter. Removal of trends and slow variation - Three-point differentiation of the pre-filtered signal is used to remove trends and slow variation. Here we made use of the DERIV function of IDL program language. This leads to a filtered signal that has zero mean value in each time step. Calculation of the time dependent ACF - The signal treated by the two previous steps is used as the input. Calculated ACF value is added in each new time step, but the previously accumulated ACF value is multiplied by a weighting factor. Thus the new sample has 100% contribution, while the contributions from the previous samples are forgotten quickly. DR calculation - DR is a measure of the decay of oscillating ACF. This parameter was shown

  8. A model for the electrical double layer combining integral equation techniques with quantum density functional theory

    International Nuclear Information System (INIS)

    Luque, N.B.; Woelki, S.; Henderson, D.; Schmickler, W.

    2011-01-01

    Highlights: · We augment a double-layer model based on integral equations by calculating the interaction parameters with the electrode from quantum density functional theory · Explicit model calculations for Ag(1 1 1) in aqueous solutions give at least qualitatively good results for the particle profiles · Ours is the only method which allows the calculation of capacity-charge characteristics. · We obtain reasonable values for the Helmholtz (inner-layer) capacity. - Abstract: We have complemented the singlet reference interaction site model for the electric double layer by quantum chemical calculations for the interaction of ions and solvents with an electrode. Specific calculations have been performed for an aqueous solution of NaCl in contact with a Ag(1 1 1) electrode. The particle profiles near the electrode show the specific adsorption of Cl - ions, but not of Na + , and are at least in qualitative agreement with those obtained by molecular dynamics. Including the electronic response of the silver surface into the model results in reasonable capacity-charge characteristics.

  9. Radiation technique in density and strength testing of coniferous structural timber

    International Nuclear Information System (INIS)

    Dzbenski, W.; Krzosek, S.

    1998-01-01

    The control process of intermediate and final wood products manufacturing is more and more frequently assisted by flow detectors. In radiation devices cesium isotope 137 Cs is replaced by less harmful americium 241 Am. Americium 241 Am was used in the measuring device made in The Academy of Mining and Metallurgy in Cracow. The device was applied in Warsaw Agricultural University (SGGW) in research on Polish structural timber. Negative influence of anatomical defects (knots, compression wood, resinasis, slope of grain, decay) was estimated by gammascopy method. Botanical species (pine, spruce), position in a stem (sapwood, heartwood), anatomical direction (radial, tangential) and moisture content were taken into account. The method of determination a critical place in timber were density is the lowest value (what is an obligatory criterion of stress graded structural timber according to EN standards) was developed. The practical implementation of the method can be reached when sawmills producing structural timber (especially for export) will be more interested in using miniaturized isotope densitometers. (author)

  10. FPGA based phase detection technique for electron density measurement in SST-1 tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Pramila, E-mail: pramila@ipr.res.in; Mandaliya, Hitesh; Rajpal, Rachana; Kaur, Rajwinder

    2016-11-15

    A multi-channel signal-conditioning and phase-detection concept is implemented in the prototype design using the high-precision OPAMP, high-speed comparators, high Q filters, high-density FPGA (Field Programmable Gate array), 10 MHz parallel-multiplying DACs (Digital to Analog Converter), etc. The complete digital-logic for the phase-detection is implemented inside the logic cells of FPGA using VHDL code, with high speed 100 MHz clock generated from Digital Clock Manager (DCM), which is used to measure the time elapsed between zero crossings of the two signals coming from reference and probe paths of the diagnostics. The logic is implemented to measure either leading or lagging phase and also to accumulate the total phase difference throughout the shot duration with the maximum value of accumulated phase of 5760 (16 cycles × 360°) degree and a resolution of 3.6 °. A precision high speed and high bandwidth (80 MHz) operational amplifiers are used as the front end-electronics component for conditioning the high-frequency (1 MHz) and low amplitude signal (μV). The hardware detail, implementation concept in FPGA and testing results will be presented in the paper.

  11. Time-Dependent Changes in T1 during Fracture Healing in Juvenile Rats: A Quantitative MR Approach.

    Directory of Open Access Journals (Sweden)

    Katharina Baron

    Full Text Available Quantitative magnetic resonance imaging (qMRI offers several advantages in imaging and determination of soft tissue alterations when compared to qualitative imaging techniques. Although applications in brain and muscle tissues are well studied, its suitability to quantify relaxation times of intact and injured bone tissue, especially in children, is widely unknown. The objective observation of a fracture including its age determination can become of legal interest in cases of child abuse or maltreatment. Therefore, the aim of this study is the determination of time dependent changes in intact and corresponding injured bones in immature rats via qMRI, to provide the basis for an objective and radiation-free approach for fracture dating. Thirty-five MR scans of 7 Sprague-Dawley rats (male, 4 weeks old, 100 ± 5 g were acquired on a 3T MRI scanner (TimTrio, Siemens AG, Erlangen, Germany after the surgical infliction of an epiphyseal fracture in the tibia. The images were taken at days 1, 3, 7, 14, 28, 42 and 82 post-surgery. A proton density-weighted and a T1-weighted 3D FLASH sequence were acquired to calculate the longitudinal relaxation time T1 of the fractured region and the surrounding tissues. The calculation of T1 in intact and injured bone resulted in a quantitative observation of bone development in intact juvenile tibiae as well as the bone healing process in the injured tibiae. In both areas, T1 decreased over time. To evaluate the differences in T1 behaviour between the intact and injured bone, the relative T1 values (bone-fracture were calculated, showing clear detectable alterations of T1 after fracture occurrence. These results indicate that qMRI has a high potential not only for clinically relevant applications to detect growth defects or developmental alterations in juvenile bones, but also for forensically relevant applications such as the dating of fractures in cases of child abuse or maltreatment.

  12. Exact Green's function renormalization approach to spectral properties of open quantum systems driven by harmonically time-dependent fields

    Science.gov (United States)

    Arrachea, Liliana

    2007-01-01

    We present an efficient method and a fast algorithm to exactly calculate spectral functions and one-body observables of open quantum systems described by lattice Hamiltonians with harmonically time-dependent terms and without many-body interactions. The theoretical treatment is based in Keldysh nonequilibrium Green’s function formalism. We illustrate the implementation of the technique in a paradigmatic model of a quantum pump driven by local fields oscillating in time with one and two harmonic components.

  13. The effect of time-dependent ventilation and radon (thoron) gas emanation rates in underground uranium mines

    International Nuclear Information System (INIS)

    Bigu, J.

    1987-01-01

    A theoretical radiation mine model, suitable for underground uranium mines, has been investigated. In this model, the rate of ventilation and/or the radon (thoron) gas emanation from mine walls are time-dependent. Several cases of practical interest have been investigated including sinusoidal, linear, exponential, stepwise, or a combination of two or more of the above. Analytical solutions were obtained for the time-dependent radon (thoron) gas emanation rate. However, because of the extreme analytical complexity of the solutions corresponding to the time-dependent ventilation rate case, numerical solutions were found using a special Runge-Kutta procedure and the Hamming's modified predictor-corrector method for the solution of linear initial-value problems. The mine model makes provisions for losses of radioactivity, other than by ventilation and radioactive decay, by, say, plate-out on mine walls, and by other mechanisms. Radioactivity data, i.e., radon, thoron, and their progeny, obtained with the above mine model for a number of ventilation and emanation conditions, are presented. Experimental data obtained in an inactive stope of an underground uranium mine for a time-dependent air flow case are shown. Air flow conditions (ventilation rate) were determined by tracer gas techniques using SF 6

  14. Exact solutions for fifth-order KdV-type equations with time-dependent coefficients using the Kudryashov method

    Science.gov (United States)

    Eslami, M.; Mirzazadeh, M.

    2014-09-01

    The KdV equation plays an important role in describing motions of long waves in shallow water under gravity, one-dimensional nonlinear lattice, fluid mechanics, quantum mechanics, plasma physics, nonlinear optics and other areas. The KdV equation is a well-known model for the description of nonlinear long internal waves in a fluid stratified by both density and current. The aim of this paper is to present solitary wave solutions of the fifth-order KdV equations with time-dependent coefficients. The Kudryashov method is applied to solve the governing equations and then exact 1-soliton solutions are obtained. It is shown that this method provides us with a powerful mathematical tool for solving high-order nonlinear partial differential equations with time-dependent coefficients in mathematical physics.

  15. Comparison of Mechanical and Indirect Ultrasonic Placement Technique on Mineral Trioxide Aggregate Retrofill Density in Simulated Root-end Surgery.

    Science.gov (United States)

    Friedl, Christopher C; Williamson, Anne E; Dawson, Deborah V; Gomez, Manuel R; Liu, Wei

    2016-04-01

    The objective of this study was to evaluate the density of mineral trioxide aggregate (MTA) root-end filling placed by either manual condensation or manual condensation with indirect ultrasonic activation under simulated root-end surgery conditions in vitro. Extracted human molar teeth were obtained and sectioned to provide single-rooted samples (n = 50). Roots were instrumented to a size of 40 with a .04 taper and obturated with a warm vertical technique. The coronal end of each root was embedded in resin. A root-end resection and root-end preparation were completed on each root. Samples were randomly assigned to receive root-end fillings with ProRoot MTA (Dentsply, Tulsa, OK) by 1 of 2 techniques: manual condensation alone (group M, n = 25) or manual condensation with indirect ultrasonic activation (group U, n = 25). MTA was placed incrementally to the level of the root end using the enumerated technique. Samples were weighed immediately before and after filling placement. MTA was removed from all samples so as not to change the root-end preparation, rinsed, and dried. Each sample then underwent MTA placement by the opposite technique, and weight was again measured immediately before and after MTA placement. MTA filling weights for each technique were analyzed statistically using a technique for repeated measures analysis. Statistical analysis was conducted to account for any carryover or order effects. After adjustment for carryover effects, it was found that regardless of the order of placement, the mean fill weight of MTA produced by the indirect ultrasonic method was on average 4.42 mg heavier than that produced by manual condensation alone. This result was statistically significant (P MTA root-end fillings was shown to produce a filling that was significantly denser than MTA placed by manual condensation alone. Copyright © 2016 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  16. Influence of Heartwood on Wood Density and Pulp Properties Explained by Machine Learning Techniques

    Directory of Open Access Journals (Sweden)

    Carla Iglesias

    2017-01-01

    Full Text Available The aim of this work is to develop a tool to predict some pulp properties e.g., pulp yield, Kappa number, ISO brightness (ISO 2470:2008, fiber length and fiber width, using the sapwood and heartwood proportion in the raw-material. For this purpose, Acacia melanoxylon trees were collected from four sites in Portugal. Percentage of sapwood and heartwood, area and the stem eccentricity (in N-S and E-W directions were measured on transversal stem sections of A. melanoxylon R. Br. The relative position of the samples with respect to the total tree height was also considered as an input variable. Different configurations were tested until the maximum correlation coefficient was achieved. A classical mathematical technique (multiple linear regression and machine learning methods (classification and regression trees, multi-layer perceptron and support vector machines were tested. Classification and regression trees (CART was the most accurate model for the prediction of pulp ISO brightness (R = 0.85. The other parameters could be predicted with fair results (R = 0.64–0.75 by CART. Hence, the proportion of heartwood and sapwood is a relevant parameter for pulping and pulp properties, and should be taken as a quality trait when assessing a pulpwood resource.

  17. Imaging subsurface density structure in Luynnier volcanic field, Saudi Arabia, using 3D gravity inversion technique

    Science.gov (United States)

    Aboud, Essam; El-shrief, Adel; Alqahtani, Faisal; Mogren, Saad

    2017-04-01

    On 19 May, 2009, an earthquake of magnitude (M=5.4) shocked the most volcanically active recent basaltic fields, Luynnier volcanic field, northwestern Saudi Arabia. This event was the largest recorded one since long time ago. Government evacuated the surrounding residents around the epicenter for over 3 months away from any future volcanic activity. The seismic event caused damages to buildings in the village around the epicenter and resulted in surface fissure trending in NNW-SSE direction with about 8 km length. Seismologists from Saudi Geological Survey (SGS) worked out on locating the epicenter and the cause of this earthquake. They collected seismic data from Saudi Geological Surveys Station Network as well as installed broadband seismic stations around the region of the earthquake. They finally concluded that the main cause of the M=5.4 event is dike intrusion at depth of about 5 km (not reached to the surface). In the present work, we carried out detailed ground/airborne gravity survey around the surficial fissure to image the subsurface volcanic structure where about 380 gravity stations were recorded covering the main fissure in an area of 600 km2. Gravity data was analyzed using CET edge detection tools and 3D inversion technique. The results revealed that, there is a magma chamber/body beneath the surface at 5-20 km depth and the main reason for the M=5.4 earthquake is tectonic settings of the Red Sea. Additionally, the area is characterized by set of faults trending in NW direction, parallel to the Red Sea, and most of the volcanic cones were located on faults/contacts implying that, they are structurally controlled. The 8-km surficial crack is extended SE underneath the surface.

  18. Harnessing Wisdom of the Crowds Dynamics for Time-dependent Reputation and Ranking

    Science.gov (United States)

    Daly, Elizabeth M.

    The "wisdom of the crowds" is a concept used to describe the utility of harnessing group behaviour, where user opinion evolves over time and the opinion of the masses collectively demonstrates wisdom. Web 2.0 is a new medium where users are not just consumers, but are also contributors. By contributing content to the system, users become part of the network and relationships between users and content can be derived. Example applications are collaborative bookmarking networks such as dcl.icio.us and file sharing applications such as You Tube and Fliekr. These networks rely on user contributed content, described and classified using tags. The wealth of user generated content can be hard to navigate and search due to difficulties in comparing documents with similar tags and the application of traditional information retrieval scoring techniques are limited. Evaluating the time evolving interests of users may be used to derive quality of content. In this chapter, we explore a technique to rank documents based on reputation. The reputation is a combination of the number of bookmarkers, the reputation of the bookmarking user and the time dynamics of the document. Additionally, this reputation measure is extended to take into account the time-dependent, term-dependent reputation of a document. Experimental results and analysis are presented on a large collaborative IBM bookmarking network called Dogear.

  19. Time-dependent formulation of the linear unitary transformation and the time evolution of general time-dependent quadratic Hamiltonian systems

    International Nuclear Information System (INIS)

    Liu Wensen

    2004-01-01

    A time-dependent closed-form formulation of the linear unitary transformation for harmonic-oscillator annihilation and creation operators is presented in the Schroedinger picture using the Lie algebraic approach. The time evolution of the quantum mechanical system described by a general time-dependent quadratic Hamiltonian is investigated by combining this formulation with the time evolution equation of the system. The analytic expressions of the evolution operator and propagator are found. The motion of a charged particle with variable mass in the time-dependent electric field is considered as an illustrative example of the formalism. The exact time evolution wave function starting from a Gaussian wave packet and the operator expectation values with respect to the complicated evolution wave function are obtained readily

  20. Neoclassical and gyrokinetic analysis of time-dependent helium transport experiments on MAST

    International Nuclear Information System (INIS)

    Henderson, S.S.; O'Mullane, M.; Summers, H.P.; Garzotti, L.; Casson, F.J.; Dickinson, D.; Fox, M.F.J.; Patel, A.; Roach, C.M.; Valovič, M.

    2014-01-01

    Time-dependent helium gas puff experiments have been performed on the Mega Ampère Spherical Tokamak (MAST) during a two point plasma current scan in L-mode and a confinement scan at 900 kA. An evaluation of the He II (n = 4 → 3) spectrum line induced by charge exchange suggests anomalous rates of diffusion and inward convection in the outer regions of both L-mode plasmas. Similar rates of diffusion are found in the H-mode plasma, however these rates are consistent with neoclassical predictions. The anomalous inward pinch found in the core of L-mode plasmas is also not apparent in the H-mode core. Linear gyrokinetic simulations of one flux surface in L-mode using the GS2 and GKW codes find that equilibrium flow shear is sufficient to stabilize ITG modes, consistent with beam emission spectroscopy (BES) observations, and suggest that collisionless TEMs may dominate the anomalous helium particle transport. A quasilinear estimate of the dimensionless peaking factor associated with TEMs is in good agreement with experiment. Collisionless TEMs are more stable in H-mode because the electron density gradient is flatter. The steepness of this gradient is therefore pivotal in determining the inward neoclassical particle pinch and the particle flux associated with TEM turbulence. (paper)