DEFF Research Database (Denmark)
Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth
2002-01-01
A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained ...... with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank....
DEFF Research Database (Denmark)
Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas
2009-01-01
-orbital density-matrix based formulation of response theory and use London atomic orbitals to parametrize the magnetic field dependence. It yields a computational procedure which is both gauge-origin independent and suitable for linear-scaling at the level of time-dependent Hartree-Fock and density functional...... theory. The formulation includes a modified preconditioned conjugated gradient algorithm, which projects out the excited state component from the solution to the linear response equation. This is required when solving one of the response equations for the determination of the B term and divergence...
Hartree-Fock description of spin systems
Energy Technology Data Exchange (ETDEWEB)
Hirsch, J.G.; Castanos, O.; Lopez P, R.; Jimenez F, O. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543 Mexico 04510 D.F. (Mexico); Lopez M, E. [Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-542 Mexico 04510 D.F. (Mexico)]. e-mail: hirsch@nucleares.unam.mx
2007-12-15
A mean-field treatment of a general spin Hamiltonian containing linear and quadratic terms is presented. The equivalence between atomic coherent states and Hartree-Fock states is explicitly demonstrated. The relevance of symmetry restoration is exhibited. Entanglement properties at the different phases are briefly discussed. (Author)
Fahleson, Tobias; Norman, Patrick
2017-10-01
The second-order nonlinear (or cubic) response function is derived from the Ehrenfest theorem with inclusion made of the finite lifetimes of the excited states, representing the extension of the derivation of the quadratic response function in the same framework [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)]. The resulting damped response functions are physically sound and converging also in near-resonance and resonance regions of the spectrum. Being an accurate approximation for small complex frequencies (defined as the sum of an optical frequency and an imaginary damping parameter), the polynomial expansion of the complex cubic response function in terms of the said frequencies is presented and used to validate the program implementation. In terms of approximate state theory, the computationally tractable expressions of the damped cubic response function are derived and implemented at the levels of Hartree-Fock and Kohn-Sham density functional theory. Numerical examples are provided in terms of studies of the intensity-dependent refractive index of para-nitroaniline and the two-photon absorption cross section of neon. For the latter property, a numerical comparison is made against calculations of the square of two-photon matrix elements that are identified from a residue analysis of the resonance-divergent quadratic response function.
Brueckner-Hartree-Fock study of circular quantum dots
Emperador, A.; Lipparini, E.; Serra, Ll.
2006-06-01
We calculate ground state energies in the Brueckner-Hartree-Fock theory for N electrons (with N⩽20 ) confined to a circular quantum dot and in presence of a static magnetic field. Comparison with the predictions of Hartree-Fock, local-spin-density and exact configuration-interaction theories is made. We find that the correlations taken into account in Brueckner-Hartree-Fock calculations give an important contribution to the ground state energies, especially in strongly confined dots. In this high-density range, corresponding in practice to self-assembled quantum dots, the results of Brueckner-Hartree-Fock calculations are close to the exact values and better than those obtained in the local-spin-density approximation.
Existence of minimizers in restricted Hartree-Fock theory
Directory of Open Access Journals (Sweden)
Fabian Hantsch
2014-02-01
Full Text Available In this note we establish the existence of ground states for atoms within several restricted Hartree-Fock theories. It is shown, for example, that there exists a ground state for closed shell atoms with N electrons and nuclear charge $Z \\geq N-1$. This has to be compared with the general Hartree-Fock theory where the existence of a minimizer is known for $Z >N-1$ only.
Janesko, Benjamin G.; Proynov, Emil
2017-02-01
Density functional approximations (DFAs) often suffer from self-repulsion and delocalization errors which are reduced by exact (Hartree-Fock-like) exchange admixture. Oyeyemi and co-workers recently showed that several DFAs with little exact exchange incorrectly predict bent alkynyl radical geometries, giving errors in ab initio composite methods using density functional theory geometries [V. B. Oyeyemi et al., J. Phys. Chem. Lett. 3, 289 (2012)]. We show that the simple Hartree-Fock-Slater and Xα DFAs, which have substantial delocalization error, predict linear alkynyl radical geometries without incorporating exact exchange. Our Rung 3.5 DFAs, and rescaled generalized gradient approximations, can give either linear σ, bent σ -π , or nearly linear π radicals, all without incorporating exact exchange. This highlights the complexity of delocalization error, the utility of accurate empirical DFA geometries for ab initio composite methods, and the insights to be gained from Rung 3.5 DFAs.
Hartree-Fock symmetry breaking around conical intersections.
Jake, Lena C; Henderson, Thomas M; Scuseria, Gustavo E
2018-01-14
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly degenerate eigenfunctions with identical quantum numbers (point group, spin, and electron numbers). Accidental degeneracies between states with different quantum numbers are known to induce symmetry breaking in HF. The most common closed-shell restricted HF instability is related to singlet-triplet spin degeneracies that lead to collinear unrestricted HF solutions. Adding geometric frustration to the mix usually results in noncollinear generalized HF (GHF) solutions, identified by orbitals that are linear combinations of up and down spins. Near conical intersections, we observe the appearance of coplanar GHF solutions that break all symmetries, including complex conjugation and time-reversal, which do not carry good quantum numbers. We discuss several prototypical examples taken from the conical intersection literature. Additionally, we utilize a recently introduced magnetization diagnostic to characterize these solutions, as well as a solution of a Jahn-Teller active geometry of H8+2.
Scaled hydrogenic approximation wavefunctions. [Hartree-Fock approximation
Energy Technology Data Exchange (ETDEWEB)
Shore, B.W.
1979-09-01
Although widespread use of computer codes for the solution of Schrodinger equations makes available numerical Hartree-Fock model radial wave functions, there remains persistant interest in simple analytic expressions for atomic wave functions. One such frequency favored approach employs hydrogenic functions, suitably scaled, as approximate wave functions. The following note displays typical inaccuracies to be expected from such approximations. 13 references.
Unrestricted Hartree-Fock theory of Wigner crystals
Trail, J. R.; Towler, M. D.; Needs, R. J.
2009-01-01
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \\geq 1.44$ in two dimensions and $r_s \\geq 4.5$ in three dimensions. The correlation energies of the Wigner crystal phases are considerably smaller than those of the fluid phases at the same density.
Energy Technology Data Exchange (ETDEWEB)
Barbosa, Rugles Cesar
2002-07-01
The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and
Linear response at the 4-component relativistic level
DEFF Research Database (Denmark)
Saue, T.; Jensen, Hans Jørgen Aagaard
2003-01-01
The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time reve...
Core polarization effects in the Hartree--Fock--random phase approximation schemes
Energy Technology Data Exchange (ETDEWEB)
Lipparini, E.; Stringari, S.
1987-02-01
Core polarization effects in odd nuclei are investigated in the framework of the Hartree--Fock and random phase approximation schemes. The results of the particle vibration coupling model are recovered by linearizing the equations of motion in the interaction Hamiltonian between the external and the core particles. The formalism is used to study the renormalization of diagonal and off-diagonal M1 matrix elements. It is found that M1 polarization effects exhibit a very strong dependence on the range of the force. Copyright 1987 Academic Press, Inc.
Improved coupled perturbed Hartree Fock and Kohn Sham convergence acceleration
Weber, Valéry; Daul, Claude
2003-03-01
A derivative version of the well-known direct inversion in the iterative subspace (DIIS) algorithm is presented. The method is used to solve the coupled perturbed Hartree-Fock (CPHF) equation to obtain the first and second derivatives of the density matrix with respect to an external electric field which, in this case, leads to the electric molecular polarizability and hyperpolarizability. Some comparisons are presented and the method shows good convergences in almost all cases.
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
Khoromskaia, Venera; Khoromskij, Boris N
2015-12-21
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.
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 Swiateckis 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.
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability
Tóth, Zsuzsanna; Pulay, Peter
2016-10-01
Determining the lowest unrestricted Hartree-Fock (UHF) solution is often difficult in even-electron systems. We have developed a deterministic method for locating approximately the UHF minimum using the restricted Hartree-Fock triplet instability matrix. The current method is truncated to fourth order. The minimum energy solution for this model can be determined by solving a small linear system of equations. This solution gives a suitable starting point to determine the exact UHF solution. This should be useful for the black-box determination of active spaces spanned by the fractionally occupied charge natural orbitals of the ground-state UHF wavefunction. The results can be generalized to higher (6th and 8th) degree expansions (odd expansion orders vanish by symmetry), and to other types of instability, including complex instability. The results are illustrated by calculations on ozone, benzene, nitrobenzene, butadiene, hexatriene, octatetraene, dichromium, and nickel porphine. Further examples are given in the supplementary material (ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-145-011640).
Molecular symmetry. IV. The coupled perturbed Hartree-Fock method
Energy Technology Data Exchange (ETDEWEB)
Takada, T.; Dupuis, M.; King, H.F.
1983-01-01
Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wave functions, and energy second derivatives for Hartree-Fock (HF) wave functions. One possible computational strategy is to construct Fock-Like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. Skeleton matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wave functions, including closed- or open-shell spin-restricted and spin-unrestricted HF wave functions. To illustrate the method, the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D/sub 3h/ symmetry point group and various subgroups of D/sub 3h/ are compared. Computational times are roughly inversely proportional to the order of the point group. 10 references, 1 table.
Computational Nuclear Physics and Post Hartree-Fock Methods
Energy Technology Data Exchange (ETDEWEB)
Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL
2017-05-01
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model
Energy Technology Data Exchange (ETDEWEB)
Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)
2016-07-15
We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)
Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations
Henderson, Thomas M.; Scuseria, Gustavo E.
2017-08-01
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic correlation. Presumably, this shortcoming could be addressed if one could combine symmetry-projected Hartree-Fock with a many-body method such as coupled-cluster theory, but this is by no means straightforward because the two techniques are formulated in very different ways. However, we have recently shown that the singlet S2-projected unrestricted Hartree-Fock wave function can in fact be written in a coupled-cluster-like wave function. That is, the spin-projected unrestricted Hartree-Fock wave function can be written as a polynomial of a double-excitation operator acting on some closed-shell reference determinant. Here, we extend this result and show that the spin-projected generalized Hartree-Fock wave function (which has both S2 and Sz projection) is likewise a polynomial of low-order excitation operators acting on a closed-shell determinant and provide a closed-form expression for the resulting polynomial coefficients. The spin projection of the generalized Hartree-Fock wave function introduces connected triple and quadruple excitations which are absent when spin-projecting an unrestricted Hartree-Fock determinant. We include a few preliminary applications of the combination of this spin-projected Hartree-Fock and coupled-cluster theory to the Hubbard Hamiltonian and comment on generalizations of the methodology. Results here are not for production level, but a similarity-transformed theory that combines the two offers the promise of being accurate for both weak and strong correlation, and may offer significant improvements in the intermediate correlation regime where neither projected Hartree-Fock nor coupled cluster is particularly accurate.
Li, A.; Hu, J. N.; Shang, X. L.; Zuo, W.
2016-01-01
The density and isospin dependencies of nonrelativistic nucleon effective mass (mN*) are studied, which is a measure of the nonlocality of the single particle (s.p.) potential. It can be decoupled as the so-called k mass (mk*, i.e., the nonlocality in space) and E mass (mE*, i.e., the nonlocality in time). Both k mass and E mass are determined and compared by using the latest versions of the nonrelativistic Brueckner-Hartree-Fock (BHF) model and the relativistic Hartree-Fock (RHF) model. The latter is achieved based on the corresponding Schrödinger equivalent s.p. potential in a relativistic framework. We demonstrate the origins of different effective masses and discuss also their neutron-proton splitting in the asymmetric matter in different models. We find that the neutron-proton splittings of both the k mass and the E mass have the same asymmetry dependencies at the densities considered; namely, mk,n *>mk,p * and mE,p *>mE,n * . However, the resulting splittings of nucleon effective masses could have different asymmetry dependencies in these two models because they could be dominated either by the k mass (then we have mn*>mp* in the BHF model), or by the E mass (then we have mp*>mn* in the RHF model). The isospin splitting in the BHF model is more consistent with the recent analysis from the nucleon-nucleus-scattering data, while the small E mass mE* in the RHF case as a result of the missing ladder summation finally leads to an opposite splitting behavior.
Superconducting nanowires: quantum confinement and spatially dependent Hartree-Fock potential.
Chen, Yajiang; Croitoru, M D; Shanenko, A A; Peeters, F M
2009-10-28
It is well known that, in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. Here the Hartree-Fock potential is position independent and so gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energies measured from the Fermi level (they control the solution) stay the same. This is not the case for nanostructured superconductors, where quantum confinement breaks the translational symmetry and results in a position-dependent Hartree-Fock potential. In this case its contribution to the single-electron energies depends on the relevant quantum numbers. We numerically solved the Bogoliubov-de Gennes equations with the Hartree-Fock term for a clean superconducting nanocylinder and found a shift of the curve representing the thickness-dependent oscillations of the critical superconducting temperature to larger diameters.
Prospects for Brueckner-Hartree-Fock calculations in the Density Matrix Expansion approach
Zhang, Yinu; Dyhdalo, Alex; Bogner, Scott; Furnstahl, Richard
2017-09-01
Recently, a microscopically based nuclear energy density functional was derived by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory (χEFT) two- and three-nucleon interactions. The Hartree-Fock approach cannot contain the full many-body correlations. Brueckner-Hartree-Fock (BHF) theory gives an improved definition of the one-body potential U by replacing the interaction by a reaction matrix G. The central result of modern renormalization theory is that a general RG decoupling generates an infinite series of counterterms consistent with the input interaction. Then we can apply the DME at Hartree-Fock level with long-range χEFT interactions and zero-range contact interactions to model BHF correlations. This work was supported in part by the National Science Foundation under Grant No. PHY-1614460 and the NUCLEI SciDAC Collaboration under Department of Energy Grant DE-SC0008533.
Superconducting nanowires: quantum confinement and spatially dependent Hartree-Fock potential
Chen, Yajiang; Croitoru, M. D.; Shanenko, A. A.; Peeters, F. M.
2009-10-01
It is well known that, in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. Here the Hartree-Fock potential is position independent and so gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energies measured from the Fermi level (they control the solution) stay the same. This is not the case for nanostructured superconductors, where quantum confinement breaks the translational symmetry and results in a position-dependent Hartree-Fock potential. In this case its contribution to the single-electron energies depends on the relevant quantum numbers. We numerically solved the Bogoliubov-de Gennes equations with the Hartree-Fock term for a clean superconducting nanocylinder and found a shift of the curve representing the thickness-dependent oscillations of the critical superconducting temperature to larger diameters.
Energy Technology Data Exchange (ETDEWEB)
Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les
Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
Fernandes, Kyle D; Renison, C Alicia; Naidoo, Kevin J
2015-07-05
We present here a set of algorithms that completely rewrites the Hartree-Fock (HF) computations common to many legacy electronic structure packages (such as GAMESS-US, GAMESS-UK, and NWChem) into a massively parallel compute scheme that takes advantage of hardware accelerators such as Graphical Processing Units (GPUs). The HF compute algorithm is core to a library of routines that we name the Quantum Supercharger Library (QSL). We briefly evaluate the QSL's performance and report that it accelerates a HF 6-31G Self-Consistent Field (SCF) computation by up to 20 times for medium sized molecules (such as a buckyball) when compared with mature Central Processing Unit algorithms available in the legacy codes in regular use by researchers. It achieves this acceleration by massive parallelization of the one- and two-electron integrals and optimization of the SCF and Direct Inversion in the Iterative Subspace routines through the use of GPU linear algebra libraries. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
DEFF Research Database (Denmark)
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Korambath, Prakashan P.; Kong, Jing; Furlani, Thomas R.; Head-Gordon, Martin
Solving the coupled-perturbed Hartree-Fock (CPHF) equations is the most time consuming part in the analytical computation of second derivatives of the molecular energy with respect to the nuclei. This paper describes a unique parallelization approach for solving the CPHF equations. The computational load is divided by the nuclear perturbations and distributed evenly among the computing nodes. The parallel algorithm is scalable with respect to the size of the molecule, i.e. the larger the molecule, the greater the parallel speedup. The memory storage requirements are also distributed among the processors, with little communication among the processors. The method is implemented in the Q-Chem software package and its performance is discussed. This work represents the first step in a research project to parallelize analytical frequency calculations at Hartree-Fock and density functional theory levels.
Proof of the extended Bloch-Messiah theorem in the thermal Hartree-Fock-Bogoliubov theory
Tanabe, K.; Sugawara-Tanabe, K.
1990-09-01
It is shown that an application of the thermo field dynamics (TFD) to the thermal Hartree-Fock-Bogoliubov (THFB) theory leads to the extended form of the Bloch-Messiah theorem for the finite temperature formalism. The generalized density matrix defined on the enlarged operator space including tilded into account the thermal fluctuation of fermion number for the system under consideration.
Assessing the accuracy of Hartree-Fock-Bogoliubov calculations by use of mass relations
DEFF Research Database (Denmark)
Hove, D.; Fedorov, D. V.; Jensen, A. S.
2014-01-01
The accuracy of three different sets of Hartree-Fock-Bogoliubov calculations of nuclear binding energies is systematically evaluated. To emphasize minor fluctuations, a second order, four-point mass relation, which almost completely eliminates smooth aspects of the binding energy, is introduced...
On the behaviour of the Hartree-Fock energy at short internuclear distances
DEFF Research Database (Denmark)
Gilka, Natalie; Solovej, Jan Philip; Taylor, Peter R.
2011-01-01
There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number...
Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica
Acosta, César R.; Tapia, J. Alejandro; Cab, César
2014-01-01
Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…
Directory of Open Access Journals (Sweden)
Y. Sajeev
2015-08-01
Full Text Available The equation-of-motion coupled cluster (EOMCC method based on the excited state Hartree-Fock (ESHF solutions is shown to be appropriate for computing the entire ground state potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic dissociation of higher-order bonds in molecules. The required multireference character of the true ground state wavefunction is introduced through the linear excitation operator of the EOMCC method. Even at the singles and doubles level of cluster excitation truncation, the nonparallelity error of the ground state potential energy curve from the ESHF based EOMCC method is small.
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
Hajaiej, Hichem
2014-03-01
In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.
Using finite element method to tackle the hartree-fock equations
Energy Technology Data Exchange (ETDEWEB)
Fau, Amelie; Aubry, Denis [MSSMat Laboratory, Ecole Centrale Paris (France)
2011-07-01
It is well know that the Schroedinger equation cannot be solved exactly, except maybe for very simple cases, as it represents a many-body interaction problem. However, it is possible to derive approximations of the Schroedinger equation from variational principles. The Hartree-Fock equations are then generally solved thanks to a set of basis functions, e.g. Gaussians, Slater-type orbitals or plane waves. To avoid to impose a general form to the approximate wave function, we use localized trial functions. We consider here the Finite Element Method as a new approach to solve these Hartree-Fock equations. We shall present the main properties of our computations with the different advantages and drawbacks involved by this strategy. We present numerical results about different electronic systems: such as atoms or molecules (LiH, BeH{sub 2}).
On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method
Energy Technology Data Exchange (ETDEWEB)
Egido, J.L. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Lessing, J. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Martin, V. [Analisis Numerico, Facultad de Informatica, Universidad Politecnica de Madrid, E-28660 Boadilla del Monte, Madrid (Spain); Robledo, L.M. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica
1995-11-06
The conjugate gradient method is formulated in the Hilbert space for density and non-density dependent Hamiltonians. We apply it to the solution of the Hartree-Fock-Bogoliubov equations with constraints. As a numerical application we show calculations with the finite range density dependent Gogny force. The number of iterations required to reach convergence is reduced by a factor of three to four as compared with the standard gradient method. (orig.).
Convergence rates of supercell calculations in the reduced Hartree-Fock model
Gontier, David; Lahbabi, Salma
2015-01-01
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell.
Dirac-Hartree-Fock studies of X-ray transitions in meitnerium
Energy Technology Data Exchange (ETDEWEB)
Thierfelder, C.; Schwerdtfeger, P. [Massey University (Auckland Campus), Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, North Shore City, Auckland (New Zealand); Hessberger, F.P. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Hofmann, S. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Johann Wolfgang Goethe-Universitaet, Institut fuer Kernphysik, Frankfurt (Germany)
2008-05-15
The K -shell and L -shell ionizations potentials for {sup 268} {sub 109}Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K{sub {alpha}}{sub 1} transition energies for different ionization states are accurately predicted and compared with recent experiments in the {alpha} -decay of {sup 272} {sub 111}Rg. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Bouguettoucha, A.
1996-06-14
A possible effects of the C{sub 4}-symmetry in the superdeformed nuclei of the A {approx}150 mass range has been studied microscopically using cranking Strutinsky method with the deformed Woods-Saxon potential and the Hartree-Fock approach with the Skyrme interaction. If the existence of such a symmetry is judged by the moments Q{sub 44}, the results of the calculation indicate a very weak effect of this kind. Four new superdeformed bands in the {sup 148}Gd nucleus have been studied in reaction to the recent experimental observations (Eurogam Phase 2): a backbending has been tentatively observed at very high rotational frequency in the third excited band. One of the other bands exhibits a J{sup (2)} moment very similar to that of the yrast band in {sup 152}Dy, and this is the first example of identical bands which differ by four mass units. Calculations with the methods mentioned above have been used to analyse the band structure in terms of the nucleonic configurations. Calculation have been performed for some nuclear configurations predicted to involve the exotic octupole deformations (Y{sub 30-}`pear shapes`; Y{sub 31-}`banana mode`; Y{sub 32-}`T{sub d}-symmetry` and Y{sub 33-}`C{sub 3}-symmetry`). While the previous calculations based on the Strutinsky method could not treat the coupling between those modes, the Hartree-Fock approach allows to see for the first time in which propositions the various modes couple. (author). 116 refs.
Veeraraghavan, Srikant; Mazziotti, David A
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
He, Liming; Zhu, Yunxia; Zhang, Meng; Tu, Yaoquan
2011-11-01
We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.
New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock.
Asadchev, Andrey; Gordon, Mark S
2012-11-13
In this article, a new multithreaded Hartree-Fock CPU/GPU method is presented which utilizes automatically generated code and modern C++ techniques to achieve a significant improvement in memory usage and computer time. In particular, the newly implemented Rys Quadrature and Fock Matrix algorithms, implemented as a stand-alone C++ library, with C and Fortran bindings, provides up to 40% improvement over the traditional Fortran Rys Quadrature. The C++ GPU HF code provides approximately a factor of 17.5 improvement over the corresponding C++ CPU code.
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
Burton, Hugh G. A.; Gross, Mark; Thom, Alex J. W.
2018-01-01
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as $\\frac{1}{2}(3^n - 1)$, proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO-3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of...
Pal, Hridis Kumar; Shukla, Alok
2008-08-01
program presents an efficient approach to solving these equations. Additionally, this program can solve for time-independent Gross-Pitaevskii and Hartree-Fock equations for bosonic atoms confined in a harmonic trap. Thus the combined program can handle mean-field equations for both the Fermi and the Bose particles. Solution method: The solutions of the Hartree-Fock equation corresponding to the Fermi systems in atomic traps are expanded as linear combinations of simple-harmonic oscillator eigenfunctions. Thus, the Hartree-Fock equations which comprise a set of nonlinear integro-differential equations, are transformed into a matrix eigenvalue problem. Thereby, solutions are obtained in a self-consistent manner, using methods of computational linear algebra. Running time: The run times of example jobs are from a few seconds to a few minutes. For jobs involving very large basis sets, the run time can extend into hours.
Xu, Jie; Chang, Chia-Chen; Walter, Eric J; Zhang, Shiwei
2011-12-21
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and quantified as a function of electron doping, h. In the solution of the self-consistent UHF equations, multiple initial configurations and simulated annealing are used to facilitate convergence to the global minimum. New approaches are employed to minimize finite-size effects in order to reach the thermodynamic limit. At low to moderate interacting strengths and low doping, the UHF ground state is a linear spin-density wave (l-SDW), with antiferromagnetic order and a modulating wave. The wavelength of the modulating wave is 2/h. Corresponding charge order exists but is substantially weaker than the spin order, hence holes are mobile. As the interaction is increased, the l-SDW states evolve into several different phases, with the holes eventually becoming localized. A simple pairing model is presented with analytic calculations for low interaction strength and small doping, to help understand the numerical results and provide a physical picture for the properties of the SDW ground state. By comparison with recent many-body calculations, it is shown that, for intermediate interactions, the UHF solution provides a good description of the magnetic correlations in the true ground state of the Hubbard model. © 2011 IOP Publishing Ltd Printed in the UK & the USA
Samyn, M.; Goriely, S.; Pearson, J. M.
2005-10-01
Large-scale fission barrier calculations have been performed in the framework of the Skyrme-Hartree-Fock model. Our Hartree-Fock-Bogoliubov calculations restore broken symmetries such as translational invariance, particle-number conservation, parity, and, in a more approximate way, rotational invariance. Axial symmetry is imposed, but reflection asymmetry is allowed. The energy surface properties are analyzed with the flooding method. A large set of Skyrme interactions, which were fitted to all known masses under different specific constraints, is used to study the main effects influencing the energy surface and the barrier heights. The principal interaction used in the comparison with experimental barriers is BSk8, the force on which the HFB-8 mass table is based. We found that for nuclei with 92≤Z≤98 the agreement of our calculations with experimental data is excellent; the rms deviation on the primary barriers is 0.722 MeV. For lighter nuclei, however, the calculated primary barriers are always too high because of the existence of a third barrier at very high deformations. However, our calculated superheavy barriers appear to be too low, although they are consistent with previous calculations.
Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.
2014-02-01
In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.
Guidez, Emilie B; Gordon, Mark S
2015-03-12
The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.
Spiral magnetic phases on the Kondo Lattice Model: A Hartree-Fock approach
Costa, N. C.; Lima, J. P.; dos Santos, Raimundo R.
2017-02-01
We study the Kondo Lattice Model (KLM) on a square lattice through a Hartree-Fock approximation in which the local spins are treated semi-classically, in the sense that their average values are modulated by a magnetic wavevector Q while they couple with the conduction electrons through fermion operators. In this way, we obtain a ground state phase diagram in which spiral magnetic phases (in which the wavevector depends on the coupling constants and on the density) interpolate between the low-density ferromagnetic phase and the antiferromagnetic phase at half filling; within small regions of the phase diagram commensurate magnetic phases can coexist with Kondo screening. We have also obtained 'Doniach-like' diagrams, showing the effect of temperature on the ground state phases, and established that for some ranges of the model parameters (the exchange coupling and conduction electron density) the magnetic wavevector changes with temperature, either continuously or abruptly (e.g., from spiral to ferromagnetic).
Existence of Infinitely Many Distinct Solutions to the Quasirelativistic Hartree-Fock Equations
Directory of Open Access Journals (Sweden)
M. Enstedt
2009-01-01
Full Text Available We establish existence of infinitely many distinct solutions to the semilinear elliptic Hartree-Fock equations for N-electron Coulomb systems with quasirelativistic kinetic energy −α−2Δxn+α−4−α−2 for the nth electron. Moreover, we prove existence of a ground state. The results are valid under the hypotheses that the total charge Ztot of K nuclei is greater than N−1 and that Ztot is smaller than a critical charge Zc. The proofs are based on a new application of the Fang-Ghoussoub critical point approach to multiple solutions on a noncompact Riemannian manifold, in combination with density operator techniques.
Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-01-01
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...
Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O
Energy Technology Data Exchange (ETDEWEB)
Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering
1998-03-01
Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters.
Galitskiy, S A; Artemyev, A N; Jänkälä, K; Lagutin, B M; Demekhin, Ph V
2015-01-21
Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li2-8 are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li2 are in a good agreement with the available theoretical data, whereas those computed for Li3-8 clusters can be considered as theoretical predictions.
DEFF Research Database (Denmark)
Eriksen, Janus J.; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin
2012-01-01
We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) Self-Consistent Field (SCF) level within the Polarizable Embedding (PE) formalism. We formulate HF based PE within the linear response theory...
On the problem of representability and the Bogolyubov-Hartree-Fock theory
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Knoerr, Hans Konrad
2013-11-22
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure
Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.
2014-08-01
Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver
Energy Technology Data Exchange (ETDEWEB)
Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)
2016-04-21
An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.
Shen, Jun; Kou, Zhuangfei; Xu, Enhua; Li, Shuhua
2011-01-28
A generalization of the coupled cluster (CC) singles, doubles, and a hybrid treatment of connected triples [denoted as CCSD(T)-h] [Shen et al., J. Chem. Phys. 132, 114115 (2010)] to the restricted Hartree-Fock (RHF) reference is presented. In this approach, active (or pseudoactive) RHF orbitals are constructed automatically by performing unitary transformations of canonical RHF orbitals so that they spatially mimic the natural orbitals of the unrestricted Hartree-Fock reference. The present RHF-based CCSD(T)-h approach has been applied to study the potential energy surfaces in several typical bond breaking processes and the singlet-triplet gaps in a diradical (HFH)(-1). For all systems under study, the overall performance of CCSD(T)-h is very close to that of the corresponding CCSD(T) (CC singles, doubles, and triples), and much better than that of CCSD(T) (CC singles, doubles, and perturbative triples).
Energy Technology Data Exchange (ETDEWEB)
Ebran, J-P [CEA/DAM/DIF, F-91297 Arpajon (France); Khan, E; Arteaga, D Pena [Institut de Physique Nucleaire, University Paris-Sud, IN2P3-CNRS, F-91406 Orsay Cedex (France); Vretenar, D, E-mail: jean-paul.ebran@cea.fr [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)
2011-09-16
The Relativistic Hartree-Fock-Bogoliubov model for axially deformed nuclei (RHFBz) is presented. The model involves a phenomenological Lagrangian with density-dependent meson-nucleon couplings in the particle-hole channel and the central part of the Gogny force in the particle-particle channel. The RHFBz equations are solved by expansion in the basis of a deformed harmonic oscillator. Illustrative RHFBz calculations are performed for Neon isotopes.
Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force
Energy Technology Data Exchange (ETDEWEB)
Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences
1997-03-01
We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)
Energy Technology Data Exchange (ETDEWEB)
Dobaczewski, J.; Dudek, J. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland)
1996-12-31
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent fields is presented, and an implementation of the self-consistent symmetries is discussed. Formulas to calculate matrix elements in the Cartesian harmonic oscillator basis are derived for the nuclear and Coulomb interactions. (authors). 39 refs.
Nuclear Tensor Force and Effective Pions in the Relativistic Hartree-Fock Formalism
Directory of Open Access Journals (Sweden)
Marcos S.
2014-03-01
Full Text Available In the framework of nonlinear nuclear models based on the relativistic Hartree-Fock approximation, we have isolated the contribution of the tensor force of pions in the effective NN interaction, by means of two different approximate methods, recently developed by us, in order to dilucidate its role in a variety of nuclear properties. Results show that a reduction of the contribution of this tensor force considerably influences the spin-orbit splittings and magic gaps in the spin-unsaturated midweight 56Ni nucleus as well as the behaviour of the total binding energies with A in heavy nuclei. Both methods give similar results. We also study the evolution of the splitting of the proton 1d spin-orbit doublet in the chain Z=14, from N=20 to N=28, and the neutron 2p − 1f shell in the chain N=28, from the 48Ca nucleus to the 42Si nucleus. Whereas, in the first case, the pion tensor force (PTF plays an important role and its reduction is needed to reproduce the corresponding experimental results; in the second case, the quenching of the neutron 2p3/2 − 1f7/2 gap in the mentioned isotonic chain N=28 is hardly affected by the PTF.
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
Energy Technology Data Exchange (ETDEWEB)
Erler, Jochen
2011-01-31
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.
2017-07-01
In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
Burton, Hugh G A; Gross, Mark; Thom, Alex J W
2018-01-29
We explore the existence and behavior of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with n basis functions is rigorously identified as 1/2(3n - 1), proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO-3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of complex h-RHF solutions at coalescence points. Using catastrophe theory, the nature of these coalescence points is described, highlighting the influence of molecular symmetry. The h-RHF states of HHeH2+ and HHeH (STO-3G) are then compared, illustrating the isomorphism between systems with two electrons and two electron holes. Finally, we explore the h-RHF states of ethene (STO-3G) by considering the π electrons as a two-electron problem and employ NOCI to identify a crossing of the lowest energy singlet and triplet states at the perpendicular geometry.
Ferrero, Mauro; Rérat, Michel; Orlando, Roberto; Dovesi, Roberto
2008-01-01
A general and efficient implementation of the coupled perturbed Hartree-Fock (CPHF) scheme in the CRYSTAL06 code that applies to systems periodic in one dimension (polymers), two dimensions (slabs), three dimensions (crystals) and, as a limiting case, zero dimension (molecules) is presented. The dielectric tensor of large unit cell systems such as boehmite (γ-AlOOH, 8 atoms/cell), calcite (CaCO3, 10 atoms/cell), and pyrope (Mg3Al2Si3O12, 80 atoms/cell) has been computed. Results are well converged with respect to the computational parameters, in particular, to the number of k points in the reciprocal space and tolerances used in the truncation of the Coulomb and exchange series, showing that the same standard computational conditions used for the self-consistent-field (SCF) step can also be used safely in a CPHF calculation. Point symmetry, being so important in determining crystal properties, also reduces dramatically the computational cost both of the preliminary SCF step and the CPHF calculation, so that the dielectric tensor for large unit cell systems such as pyrope can be computed within 2 CPU hours on a single processor PC.
Study of superdeformation at zero spin with Skyrme-Hartree-Fock method
Energy Technology Data Exchange (ETDEWEB)
Takahara, S.; Tajima, N.; Onishi, N. [Tokyo Univ. (Japan)
1998-03-01
Superdeformed (SD) bands have been studied extensively both experimentally and theoretically in the last decade. Since the first observation in {sup 152}Dy in 1986, SD bands have been found in four mass regions, i.e., A {approx} 80, 130, 150 and 190. While these SD bands have been observed only at high spins so far, they may also be present at zero spin like fission isomers in actinide nuclei: The familiar generic argument on the strong shell effect at axis ratio 2:1 does not assume rotations. If non-fissile SD isomers exist at zero spin, they may be utilized to develop new experimental methods to study exotic states, in a similar manner as short-lived high-spin isomers are planned to be utilized as projectiles of fusion reactions in order to populate very high-spin near-yrast states. They will also be useful to test theoretical models whether the models can describe correctly the large deformations of rare-earth nuclei without further complications due to rotations. In this report, we employ the Skyrme-Hartree-Fock method to study the SD states at zero spin. First, we compare various Skyrme force parameter sets to test whether they can reproduce the extrapolated excitation energy of the SD band head of {sup 194}Hg. Second, we systematically search large-deformation solutions with the SkM{sup *} force. The feature of our calculations is that the single-particle wavefunctions are expressed in a three-dimensional-Cartesian-mesh representation. This representation enables one to obtain solutions of various shapes (including SD) without preparing a basis specific to each shape. Solving the mean-field equations in this representation requires, however, a large amount of computation which can be accomplished only with present supercomputers. (author)
Umar, A. S.; Simenel, C.; Ye, W.
2017-08-01
Background: The study of deep-inelastic reactions of nuclei provides a vehicle to explore nuclear transport phenomena for a full range of equilibration dynamics. These investigations provide us the ingredients to model such phenomena and help answer important questions about the nuclear equation of state and its evolution as a function of neutron-to-proton (N /Z ) ratio. Purpose: The motivation is to examine the real-time dynamics of nuclear transport phenomena and its dependence on N /Z asymmetry from a microscopic point of view to avoid any pre-conceived assumptions about the involved processes. Method: The time-dependent Hartree-Fock (TDHF) method in full three dimensions is employed to calculate deep-inelastic reactions of 78Kr+208Pb and 92Kr+208Pb systems at 8.5 MeV/nucleon. The impact parameter and energy-loss dependence of relevant observables are calculated. In addition, the density-constrained TDHF method is used to compute excitation energies of the primary fragments. The statistical deexcitation code gemini is utilized to examine the final reaction products. Results: The kinetic energy loss and sticking times as a function of impact parameter are calculated. The final properties of the fragments (charge, mass, scattering angle, and kinetic energy) are computed. Their evolution as a function of energy loss is studied and various intra-relations are investigated. The fragment excitation energy sharing is computed. Conclusions: We find a smooth dependence of the energy loss, Eloss, on the impact parameter for both systems. However, the transfer properties for low Eloss values are very different for the two systems but become similar in the higher Eloss regime. The mean lifetime of the charge equilibration process, obtained from the final (N -Z )/A value of the fragments, is shown to be ˜0.5 zs. This value is slightly larger than (but of the same order as) the value obtained from reactions at Fermi energies.
Schunck, N.; Dobaczewski, J.; Satuła, W.; Bączyk, P.; Dudek, J.; Gao, Y.; Konieczka, M.; Sato, K.; Shi, Y.; Wang, X. B.; Werner, T. R.
2017-07-01
We describe the new version (v2.73y) of the code HFODD which solves the nuclear Skyrme Hartree-Fock or Skyrme Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton-neutron mixing in the particle-hole channel for Skyrme functionals, (ii) the Gogny force in both particle-hole and particle-particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the code HFBTHO, together with an enhanced interface between HFBTHO and HFODD, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previous published version were corrected.
Pannert, W.; Ring, P.; Gambhir, Y. K.
1985-09-01
Angular-momentum- and number-projected Hartree-Fock-Bogoliubov (HFB) wave functions of translational and deformed rare earth nuclei are analyzed in terms of fermion pairs coupled to angular momenta L = 0 (S), 2 (D), 4 (G),/3. The fermion space is truncated to contain only S-D or S-D-G pairs. The variation is carried out before and after angular momentum projection and also with different truncations. The influence of the truncation on physical quantities such as moments of inertia, quadrupole moments or pair transfer matrix elements is discussed.
Song, Jong-Won; Hirao, Kimihiko
2015-10-14
Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.
A New Approach to the Modeling of Local Defects in Crystals: The Reduced Hartree-Fock Case
Cancès, Éric; Deleurence, Amélie; Lewin, Mathieu
2008-07-01
This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in detail a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, Séré and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.
Energy Technology Data Exchange (ETDEWEB)
Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-01-14
Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin
2015-01-01
Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H2 insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O2, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Perger, W. F.; Das, B. P.
1987-01-01
The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.
Quiney, HM; Glushkov, VN; Wilson, S
2004-01-01
Using large component basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muhartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the
Quiney, HM; Glushkov, VN; Wilson, S
2002-01-01
Using basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muHartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the H-2, LiH, and BH
Dobaczewski, J.; Olbratowski, P.
2005-05-01
-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic-oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constrains are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in [J. Dobaczewski, J. Dudek, Comput. Phys. Comm. 102 (1997) 166]. Summary of revisions: 1. Incorrect value of the " t" force parameter for SLY5 has been corrected. 2. Opening of an empty file "FILREC" for IWRIRE=-1 has been removed. 3. Call to subroutine "OLSTOR" has been moved before that to "SPZERO". In this way, correct data transferred to "FLISIG", "FLISIM", "FLISIQ" or "FLISIZ" allow for a correct determination of the candidate states for diabatic blocking. These corrections pertain to the user interface of the code and do not affect results performed for forces other than SLY5. Restrictions on the complexity of the problem: The main restriction is the CPU time required for calculations of heavy deformed nuclei and for a given precision required. Pairing correlations are only included for even-even nuclei and conserved simplex symmetry. Unusual features: The user must have access to the NAGLIB subroutine F02AXE or to the LAPACK subroutines ZHPEV or ZHPEVX, which diagonalize complex Hermitian matrices, or provide another subroutine which can perform such a task. The LAPACK subroutines ZHPEV and ZHPEVX can be obtained from the Netlib Repository at University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/cgi-bin/netlibfiles.pl?filename=/lapack/complex16/zhpev.f and
Linker, G.J.; Broer, R.; Nieuwpoort, W.C.
1996-01-01
We report spin-restricted and symmetry-restricted Hartree-Fock cluster calculations on the lower excited states of a Cu+ impurity in NaF in order to investigate their dependence on cluster size. In contrast to previous work on smaller clusters, we found all states arising from the configurations
Uemura, Wataru
2011-01-01
In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the Hartree-Fock approximation.
Fischer, Charlotte Froese
1986-06-01
The self-consistent field (SCF) and multiconfiguration (MC) Hartree-Fock (HF) methods are reviewed. The emphasis is on the specification, design and implementation of these methods as a part of an atomic structure software package, dealing with wavefunction determination. Numerical integration approaches will be used throughout. After outlining a class of MCHF problems, the derivation of the MCHF equations is reviewed and some theory developed on the variation of the energy functional with respect to a rotation of the orbital basis among orbitals of the same symmetry. Various procedures are proposed and evaluated for dealing with cases where the radial basis for a given total energy is not unique. A numerical MC SCF procedure is described using a top-down approach. The overall algorithm will be outlined first with numerical details provided later. Finally some test cases are proposed.
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Sarriguren, P.; Moya de Guerra, E.; Nojarov, R. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, Serrano 119, E-28006 Madrid (Spain)
1996-08-01
We present a method to study spin magnetic dipole excitations in deformed nuclei within the quasiparticle random phase approximation based on self-consistent Hartree-Fock mean fields and residual interactions derived from the same effective two-body force. We perform a comprehensive study covering different Skyrme forces and various mass regions, and discussing the role of the mean field and of the residual interaction. An overall agreement with experimental data is obtained with the SG2 force. We study the systematics and the deformation dependence of the spin {ital M}1 strength distributions of {ital K}{sup {pi}}=1{sup +} excitations. It is found for the first time that the summed spin {ital M}1 strength obeys a quadratic dependence on deformation in the two isotope chains studied, {sup 142,146,148,150}Nd and {sup 144,148,150,152,154}Sm. {copyright} {ital 1996 The American Physical Society.}
Boudjemâa, Abdelâali; Guebli, Nadia
2017-10-01
Using the time-dependent Hartree-Fock-Bogoliubov approach, where the condensate is coupled with the thermal cloud and the anomalous density, we study the equilibrium and the dynamical properties of three-dimensional quantum-degenerate Bose gas at finite temperature. Effects of the anomalous correlations on the condensed fraction and the critical temperature are discussed. In uniform Bose gas, useful expressions for the Bogoliubov excitations spectrum, the first and second sound, the condensate depletion and the superfluid fraction are derived. Our results are tested by comparing the findings computed by quantum Monte Carlo simulations. We present also a systematic investigation of the collective modes of a Bose condensate confined in an external trap. Our predictions are in qualitative agreement with previous experimental and theoretical results. We show in particular that our theory is capable of explaining the so-called anomalous behavior of the m=0 mode.
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Dobaczewski, J.; Dudek, J. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland)
1996-12-31
We describe the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the deformed Cartesian harmonic oscillator basis. The user has a possibility of choosing among various symmetries of the nuclear HF problem for rotating or non-rotating nuclei; they vary from the non-axial parity-invariant nuclear shapes, through those also breaking the intrinsic parity, towards the least-restrictive case corresponding to only one symmetry plane. The code provides a solution for a complete superdeformed rotational band in an A{approx}150 nucleus within one CPU hour of the CRAY C-90 supercomputer or within two-three CPU hours of a fast workstation. (authors). 22 refs.
Sato, Takeshi; Ishikawa, Kenichi L.
Time-dependent restricted and unrestricted Hartree-Fock (TD-RHF and TD-UHF) methods are comparatively assessed for the description of the electron dynamics in intense laser fields. These methods are applied to the one-dimensional H2 molecule exposed to an intense laser field, and compared to the results from the time-dependent Schrödinger (TDSE) equation. Around the equilibrium interatomic distance, where the initial RHF and UHF wavefunctions coincide, TD-UHF keeps an initial closed-shell, thus underestimates large amplitude electron motions. At a longer interatomic distance, where the UHF wavefunction differs from the RHF one, TD-UHF better reprodeces the TDSE result than TD-RHF does.
Ramya, T.; Gunasekaran, S.; Ramkumaar, G. R.
2013-10-01
The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm-1 and 4000-50 cm-1, respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level. The harmonic vibrational frequencies, Natural population analysis, HOMO-LUMO energy gap, infra red intensities and Raman scattering activities, force constant were calculated by DFT and RHF methods. The quality of lamotrigine under different storage containers were analyzed using UV-Vis spectral technique.
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Smeyers, Y.G.; Delgado-Barrio, G.
1976-05-01
The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized.
Ferrero, M.; Rérat, Michel; Orlando, R.; Dovesi, R.
2007-12-01
The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in CRYSTAL06, periodic ab initio computer code that uses a gaussian type basis set, in order to obtain the polarizability of crystalline systems (3D), slabs (2D), polymers (1D) and, as a limiting case, molecules (0D). The formulation is presented, together with applications referring to diamond, silicon and SiC. It turns out that, for a given hamiltonian and basis set, high numerical accuracy can be achieved at relatively low cost compared to the Finite Field perturbation method (FF), that uses a saw-tooth electric potential. Correctness of the CPHF results was tested with reference to FF calculations with CRYSTAL.
Kalinowski, Jaroslaw; Wennmohs, Frank; Neese, Frank
2017-07-11
A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to (ff|f) angular momentum are presently calculated on the GPU, thus leaving the calculation of higher angular momenta integrals on the CPU of the hybrid CPU-GPU environment. Speedups of up to a factor of 30 are demonstrated relative to state-of-the-art serial and parallel CPU implementations. Benchmark calculations with over 3500 contracted basis functions (def2-SVP or def2-TZVP basis sets) are reported. The presented implementation supports all devices with OpenCL support and is capable of utilizing multiple GPU cards over either MPI or OpenCL itself.
Rayka, Milad; Goli, Mohammad; Shahbazian, Shant
2018-02-07
An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.
Fias, Stijn; Stuyver, Thijs
2017-11-01
The recent source and sink potential approach by Pickup et al. [J. Chem. Phys. 143, 194105 (2015)] is extended to Hartree-Fock and density functional theory, allowing the calculation of the transmission and the visualization of ballistic currents through molecules at these levels of theory. This visualization allows the study of the transmission process in real-space, providing an important tool to better understand the conduction process.
Saravanan, S. P.; Sankar, A.; Parimala, K.
2017-01-01
The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.
Wang, Hao
2014-07-01
The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.
Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.
Igoshev, P A; Timirgazin, M A; Gilmutdinov, V F; Arzhnikov, A K; Irkhin, V Yu
2015-11-11
The ground-state magnetic phase diagram is investigated within the single-band Hubbard model for square and different cubic lattices. The results of employing the generalized non-correlated mean-field (Hartree-Fock) approximation and generalized slave-boson approach by Kotliar and Ruckenstein with correlation effects included are compared. We take into account commensurate ferromagnetic, antiferromagnetic, and incommensurate (spiral) magnetic phases, as well as phase separation into magnetic phases of different types, which was often lacking in previous investigations. It is found that the spiral states and especially ferromagnetism are generally strongly suppressed up to non-realistically large Hubbard U by the correlation effects if nesting is absent and van Hove singularities are well away from the paramagnetic phase Fermi level. The magnetic phase separation plays an important role in the formation of magnetic states, the corresponding phase regions being especially wide in the vicinity of half-filling. The details of non-collinear and collinear magnetic ordering for different cubic lattices are discussed.
Shimazaki, Tomomi; Xue, Yongqiang; Ratner, Mark A.; Yamashita, Koichi
2006-03-01
Many recent experimental and theoretical studies have paid attention to the conductivity of single molecule transport junctions, both because it is fundamentally important and because of its significance in the development of molecular-based electronics. In this paper, we discuss a nonequilibrium Green's function (NEGF)-based Hartree-Fock (HF) approach; the NEGF method can appropriately accommodate charge distributions in molecules connected to electrodes. In addition, we show that a NEGF-based density matrix can reduce to an ordinary HF density matrix for an isolated molecule if the molecule does not interact with electrodes. This feature of the NEGF-based density matrix also means that NEGF-based Mulliken charges can be reduced to ordinary Mulliken charges in those cases. Therefore, the NEGF-based HF approach can directly compare molecules that are connected to electrodes with isolated ones, and is useful in investigating complicated features of molecular conduction. We also calculated the transmission probability and conduction for benzenedithiol under finite electrode biases. The coupling between the electrodes and molecule causes electron transfer from the molecule to the electrodes, and the applied bias modifies this electron transfer. In addition, we found that the molecule responds capacitively to the applied bias, by shifting the molecular orbital energies.
Gu, Feng Long; Aoki, Yuriko; Bishop, David M.
2002-07-01
Crystal orbital coupled-perturbed Hartree-Fock static and dynamic (hyper)polarizabilities for polydiacetylene (PDA) and polybutatriene (PBT) are computed. Geometry effects have been investigated. The static CPHF/6-31G second-order hyperpolarizability of PBT is 67 times larger than that of PDA using the optimized geometries at the HF/6-31G level. However, this factor is reduced to 17 with the optimized geometries at the MP2/6-311G* level. One of the bond length alternations (BLA), the difference between the single and double bond lengths (S/D), of PDA is the most sensitive factor for the (hyper)polarizabilities. It has been shown from the calculations that a smaller S/D produces a larger polarizability and second-order hyperpolarizability of PDA. Unlike PDA, two different BLAs of PBT are competing to change the values of polarizability and second-order hyperpolarizability. The dynamic second-order hyperpolarizabilities have been checked with the general dispersion expression by fitting the results to a polynomial. Our theoretical results can also be compared with experiment and possible reasons for the discrepancies are addressed.
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Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Lewis, Cannada A; Calvin, Justus A; Valeev, Edward F
2016-12-13
We describe the clustered low-rank (CLR) framework for block-sparse and block-low-rank tensor representation and computation. The CLR framework exploits the tensor structure revealed by basis clustering; computational savings arise from low-rank compression of tensor blocks and performing block arithmetic in the low-rank form whenever beneficial. The precision is rigorously controlled by two parameters, avoiding ad-hoc heuristics, such as domains: one controls the CLR block rank truncation, and the other controls screening of small contributions in arithmetic operations on CLR tensors to propagate sparsity through expressions. As these parameters approach zero, the CLR representation and arithmetic become exact. As a pilot application, we considered the use of the CLR format for the order-2 and order-3 tensors in the context of the density fitting (DF) evaluation of the Hartree-Fock (exact) exchange (DF-K). Even for small systems and realistic basis sets, CLR-DF-K becomes more efficient than the standard DF-K approach, and it has significantly reduced asymptotic storage and computational complexities relative to the standard [Formula: see text] and [Formula: see text] DF-K figures. CLR-DF-K is also significantly more efficient-all while negligibly affecting molecular energies and properties-than the conventional (non-DF) [Formula: see text] exchange algorithm for applications to medium-sized systems (on the order of 100 atoms) with diffuse Gaussian basis sets, a necessity for applications to negatively charged species, molecular properties, and high-accuracy correlated wave functions.
Scamps, Guillaume; Hashimoto, Yukio
2017-09-01
The transfer reaction between two nuclei in the superfluid phase is studied with the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory. To restore the symmetry of the relative gauge angle, a set of independent TDHFB trajectories is taken into account. Then, the transfer probability is computed using a triple projection method. This method is first tested to determine the transfer probabilities on a toy model and compared to the exact solution. It is then applied to the reactions 20O+20O and 14O+20O in a realistic framework with a Gogny interaction.
Rérat, Michel; Maschio, Lorenzo; Kirtman, Bernard; Civalleri, Bartolomeo; Dovesi, Roberto
2016-01-12
The electronic second harmonic generation (SHG) tensor, d, of crystalline urea and potassium dihydrogen phosphate (KDP) is evaluated as a function of frequency using a Gaussian type basis set and the Coupled Perturbed Hartree-Fock (CPHF) and Kohn-Sham (CPKS) schemes as implemented in the CRYSTAL code. The results of various functionals, including LDA, GGA (PBE), and global and range-separated hybrids (B3LYP, PBE0, LC-BLYP), as well as Hartree-Fock, are compared. It is found that the calculated SHG intensity always decreases as the percentage of exact exchange increases. The hybrid functionals turn out to provide results that agree well with experiment. For urea and KDP the percentage of exact exchange determined by the inverse dielectric constant is too large. At 1064 nm the vibrational contribution for urea is found to be less than 5% of the total value. To the authors' knowledge, this is the first coupled (self-consistent) calculation of SHG for any periodic system.
Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.
2017-11-01
intrinsic densities. In the present version of HFBTHO, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree-Fock-Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592-1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Additional comments: The user must have access to (i) the LAPACK subroutines DSYEEVR, DSYEVD, DSYTRF and DSYTRI, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and (iii) the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/.
Bučinský, Lukáš
2015-05-11
"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found
Giesbertz, K.J.H.; Baerends, E.J.
2010-01-01
In the major independent particle models of electronic structure theory-Hartree-Fock, Kohn-Sham (KS), and natural orbital (NO) theories-occupations are constrained to 0 and 1 or to the interval [0,1]. We carry out a constrained optimization of the orbitals and occupation numbers with application of
Magnetic state of K0.8Fe1.6Se2 from a five-orbital Hubbard model in the Hartree-Fock approximation
Energy Technology Data Exchange (ETDEWEB)
Luo, Qinlong [ORNL; Nicholson, Andrew D [ORNL; Riera, J. A. [Universidad Nacional de Rosario; Yao, Dao-Xin [Sun Yat-Sen University, Guangzhou, China; Moreo, Adriana [ORNL; Dagotto, Elbio R [ORNL
2011-01-01
Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space Hartree-Fock approximation, employing a 10 10 Fe cluster with Fe vacancies in a5 5 pattern. Varying the Hubbard and Hund couplings, and at electronic density n = 6.0, the phase diagram contains an insulating state with the same spin pattern as observed experimentally, involving 2 2 ferromagnetic plaquettes coupled with one another antiferromagnetically. The presence of local ferromagnetic tendencies is in qualitative agreement with Lanczos results for the three-orbital model also reported here. The magnetic moment 3 B /Fe is in good agreement with experiments. Several other phases are also stabilized in the phase diagram, in agreement with recent calculations using phenomenological models.
Ramya, T; Gunasekaran, S; Ramkumaar, G R
2013-10-01
The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1), respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level. The harmonic vibrational frequencies, Natural population analysis, HOMO-LUMO energy gap, infra red intensities and Raman scattering activities, force constant were calculated by DFT and RHF methods. The quality of lamotrigine under different storage containers were analyzed using UV-Vis spectral technique. Copyright © 2013 Elsevier B.V. All rights reserved.
Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile
2007-06-01
The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.
Martinez, Jean-Philippe
2017-11-01
The Hartree-Fock method, one of the first applications of the new quantum mechanics in the frame of the many-body problem, had been elaborated by Rayner Douglas Hartree in 1928 and Vladimir Fock in 1930. Promptly, the challenge of tedious computations was being discussed and it is well known that the application of the method benefited greatly from the development of computers from the mid-to-late 1950s. However, the years from 1930 to 1950 were by no means years of stagnation, as the method was the object of several considerations related to its mathematical formulation, possible extension, and conceptual understanding. Thus, with a focus on the respective attitudes of Hartree and Fock, in particular with respect to the concept of quantum exchange, the present work puts forward some mathematical and conceptual clarifications, which played an important role for a better understanding of the many-body problem in quantum mechanics.
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.
2012-01-01
We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution
Caffarel, Michel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-01-01
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell of the copper atom and the delocalization of the 3d hole over the chlorine atoms. It is shown here that qualitatively different results for SD are obtained from these various quantum-chemical approaches. At the DFT level, the spin density distribution is directly related to the amount of Hartree-Fock exchange introduced in hybrid functionals. At the QMC level, Fixed-node Diffusion Monte Carlo (FN-DMC) results for SD are strongly dependent on the nodal structure of the trial wavefunction employed (here, Hartree-Fock or Kohn-Sham with a particula...
Energy Technology Data Exchange (ETDEWEB)
Kilin, V.A. [Tomsk Polytechnic University, Tomsk (Russian Federation); Lazarev, D.V.; Lazarev, Dm.A.; Zelichenko, V.M. [Tomsk Pedagogic University, Tomsk (Russian Federation); Amusia, M. Ya. [A.F. Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Schartner, K.-H. [I Physikalisches Institut, Justus-Liebig-Universitaet, Giessen (Germany); Ehresmann, A.; Schmoranzer, H. [Fachbereich Physik, Universitaet Kaiserslautern, Kaiserslautern (Germany)
2001-10-28
The approach of a parametric V{sup (N-q)} Hartree-Fock potential with fractional q is developed and applied for the first time for the calculation of the double photoionization cross sections of Ne. A minimum of the squared difference between the length-form and velocity-form cross sections is used as a criterion for calculating the values of q. It is found that the minimization procedure leads to a practically exact equality of the length-form and velocity-form cross sections for the Ne III 2s{sup 2}2p{sup 4}[{sup 3}P,{sup 1}D,{sup 1}S], 2s{sup 1}2p{sup 5}[{sup 3}P,{sup 1}P] and 2s{sup 0}2p{sup 6}[{sup 1}S] states in the exciting-photon energy region from the double-ionization threshold up to 325 eV, if q is considered as a function of the exciting-photon energy. The calculated V{sup (N-q)} cross sections are in better agreement with the experimental data than those for the V{sup (N-1)} and V{sup (N-2)} potentials. (author)
Chattopadhyaya, Mausumi; Sen, Sabyasachi; Alam, Md. Mehboob; Chakrabarti, Swapan
2014-02-01
The present study deals with the relative performance of the various density functional approaches in evaluating the band gap of polymer materials. Several density functional approximations that includes pure generalized gradient approximated (GGA) functional, meta-GGA, hybrid and range separated hybrid functionals have been used to evaluate the electrical band gap or transport gap of the studied polymers and compared with that obtained using Hubbard U corrected GGA functional (GGA+U). It has been observed that the experimental band gap of the polymers studied is satisfactorily reproducible when GGA+U approach is adopted. The band gap analyses further suggest that range separated hybrid functional, CAM-B3LYP, largely overestimates the band gap of all the polymers studied while the performance of hybrid B3LYP functional and other range separated hybrid functional like HSE is moderate. Better performance of the GGA+U method clearly indicates that short range coulomb correlation plays more significant role over the non-local Hartree-Fock (HF) exchange in determining the electrical band gap of polymer materials. It is also noticeable that the Hubbard U parameter used for the various polymers under consideration is relatively large, indicating the semi-empirical nature of the GGA+U level of calculations. The present finding will help us design new low band gap polymer through estimating band gap by the GGA+U method and this could be very useful for solar cell research.
Directory of Open Access Journals (Sweden)
H. Mariji
2016-01-01
Full Text Available The nucleon single-particle energies (SPEs of the selected nuclei, that is, O16, Ca40, and Ni56, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest-order constrained variational (LOCV calculations for the symmetric nuclear matter with the Aυ18 phenomenological nucleon-nucleon potential. The SPEs at the major levels of nuclei are calculated by employing a Hartree-Fock inspired scheme in the spherical harmonic oscillator basis. In the scheme, the correlation influences are taken into account by imposing the nucleon effective mass factor on the radial wave functions of the major levels. Replacing the density-dependent one-body momentum distribution functions of nucleons, n(k,ρ, with the Heaviside functions, the role of n(k,ρ in the nucleon SPEs at the major levels of the selected closed shell nuclei is investigated. The best fit of spin-orbit splitting is taken into account when correcting the major levels of the nuclei by using the parameterized Wood-Saxon potential and the Aυ18 density-dependent mean field potential which is constructed by the LOCV method. Considering the point-like protons in the spherical Coulomb potential well, the single-proton energies are corrected. The results show the importance of including n(k,ρ, instead of the Heaviside functions, in the calculation of nucleon SPEs at the different levels, particularly the valence levels, of the closed shell nuclei.
Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R
2014-12-18
We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Bouazza, Safa; Palmeri, Patrick; Quinet, Pascal
2017-09-01
We present a semi-empirical determination of Mo II radiative parameters in a wide wavelength range 1716-8789 Å. Our fitting procedure to experimental oscillator strengths available in the literature permits us to provide reliable values for a large number of Mo II lines, predicting previously unmeasured oscillator strengths of lines involving 4d45p and 4d35s5p odd-parity configurations. The extracted transition radial integral values are compared with ab-initio calculations: on average they are 0.88 times the values obtained with the basic pseudo-relativistic Hartree Fock method and they agree well when core polarization effects are included. When making a survey of our present and previous studies and including also those given in the literature we observe as general trends a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for ndk(n + 1)s → ndk(n + 1)p transitions.
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Maruyama, T.
2011-06-01
The relativistic Hartree approximation predicts a deep attractive potential for antinucleon, which largely reduces the threshold energies of the nucleon-antinucleon (N{bar N}) production. This effect has played an important role in explaining the quenching of the Gamow-Teller (GT) strength because the quenched strength in the particle-hole excitation is partially taken by the {N{bar N}} production. On the other hand antiproton experiments do not reveal a deep attractive potential for antinucleon. In this paper, we study the energy dependence of the nucleon self-energies in the relativistic Hartree-Fock (RHF) approximation in off-mass-shell states. Then, we demonstrate that the antinucleon appearing in low-energy observables is in the off-mass-shell energy region and its properties are quite different from those at the on-mass-shell state. Furthermore, we show that the quenched amount of the GT strength is taken by not only the N{bar N} production but also the meson production through the imaginary part of the nucleon self-energy in the RHF approximation.
Cheng, Lan; Stopkowicz, Stella; Gauss, Jürgen
2013-12-07
A perturbative approach to compute second-order spin-orbit (SO) corrections to a spin-free Dirac-Coulomb Hartree-Fock (SFDC-HF) calculation is suggested. The proposed scheme treats the difference between the DC and SFDC Hamiltonian as perturbation and exploits analytic second-derivative techniques. In addition, a cost-effective scheme for incorporating relativistic effects in high-accuracy calculations is suggested consisting of a SFDC coupled-cluster treatment augmented by perturbative SO corrections obtained at the HF level. Benchmark calculations for the hydrogen halides HX, X = F-At as well as the coinage-metal fluorides CuF, AgF, and AuF demonstrate the accuracy of the proposed perturbative treatment of SO effects on energies and electrical properties in comparison with the more rigorous full DC treatment. Furthermore, we present, as an application of our scheme, results for the electrical properties of AuF and XeAuF.
Energy Technology Data Exchange (ETDEWEB)
Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)
2015-09-14
A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie
2017-11-01
The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.
Salah, Wa'el; Hassouneh, Ola
2017-04-01
We computed the energy levels, oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g -factor, the magnetic dipole moment and the electric quadrupole hyperfine constants of the intermediate Rydberg series ns [k]J ( 4 ≤ n ≤ 6), nd [k]J (3 ≤ n ≤ 4), np [k]J (4 ≤ n ≤ 5) relative to the ground state 3p6 1S0 for neutral argon atom spectra. The values are obtained in the framework of the multiconfiguration Dirac-Hartree-Fock (MCDHF) approach. In this approach, Breit interaction, leading quantum electrodynamics (QED) effects and self-energy correction are taken into account. Moreover, these spectroscopic parameters have been calculated for many levels belonging to the configuration 3p54s, 3p55s, 3p56s, 3p53d, 3p54d, 3p54p, 3p55p as well as for transitions between levels 3p54s-3p54p, 3p54p-3p53d, 3p54p-3p55s, 3p55s-3p55p and 3p55p-3p56s. The large majority of the lines from the 4p-5s and 4p-3d, 5s-5p and 5p-6s transition arrays have been observed and the calculations are consistent with the J -file-sum rule. The obtained theoretical values are compared with previous experimental and theoretical data available in the literature. An overall satisfactory agreement is noticed allowing assessing the reliability of our data.
Dyall, Kenneth G.
1992-01-01
Relativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.
DEFF Research Database (Denmark)
Madsen, Lars Bojer; Tolstikhin, Oleg I.; Morishita, Toru
2012-01-01
The recently developed weak-field asymptotic theory [ Phys. Rev. A 84 053423 (2011)] is applied to the analysis of tunneling ionization of a molecular ion (H2+), several homonuclear (H2, N2, O2) and heteronuclear (CO, HF) diatomic molecules, and a linear triatomic molecule (CO2) in a static...... Hartree-Fock wave functions for the diatomics, and a Hartree-Fock quantum chemistry wave function for CO2. The structure factors are expanded in terms of standard functions and the associated structure coefficients, allowing the determination of the ionization rate for any orientation of the molecule...... with respect to the field, are tabulated. Our results, which are exact in the weak-field limit for H2+ and, in addition, under the Hartree-Fock approximation for the diatomics, are compared with results from the recent literature....
de Lara-Castells, María Pilar; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O; Stoll, Hermann
2015-11-21
The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = (3)He, (4)He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6-7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of
Energy Technology Data Exchange (ETDEWEB)
Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)
2015-11-21
The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the
Mackrodt, W. C.
1999-02-01
First principles periodic Hartree-Fock calculations are reported for the P4 2/ mnm(rutile), I4 1/ amd(anatase), Pbca(brookite), Pnma(ramsdellite), Pcbn(colombite), Fdoverline3m(spinel), and Imma(orthorhombic) polymorphs of TiO 2, from which the predicted order of stability is The calculated difference in energy between the rutile and anatase structures is 0.02-0.06 eV, in good agreement with a recent local density approximation (LDA) estimate of 0.033 eV and an experiment enthalpy difference of 0.05 eV. The corresponding Hartree-Fock and LDA differences for the brookite structure are 0.06 and 0.058 eV, respectively. The calculated volumes, which are based on isotropic volume-optimized Hartree-Fock energies, are also in good agreement with recent LDA calculations and with experiment. Spin-unrestricted calculations are reported for the Fmoverline3m, Imma, Pnma, and P4 2/ mmmof LiTiO 2, where the stability is in the order The only reported phase for LiTiO 2is Fmoverline3m, for which the calculated volume is in good agreement with experiment. From the relative stabilities of TiO 2and LiTiO 2, the relative lithium insertion potentials corresponding to TiO 2 → LiTiO 2are deduced, with a maximum variation of 1.6 eV for the different polymorphic routes. The maximum voltage predicted is that for the Immaroute which is ˜1 eV larger than that for Pnma. Direct comparisons with the calculated energy for C2/ mLi 0.5MnO 2 → LiMnO 2lead to an estimate of the voltage for ImmaTiO 2 → LiTiO 2of ˜1.3 eV, which is ˜2.5 eV anodicto the Mn system. The corresponding values for the Pnmapolymorphic route are ˜3 and ˜3.5 eV, respectively. Mulliken population analyses indicate that lithium is completely ionized in LiTiO 2and that the charge transfer is predominantly to the oxygen sublattice. There is a rehybridization of the titanium valence orbitals leading to a slight increase in the 3 dpopulation and strong localization of spin density at the titanium sites with local moments of
Hermes, Matthew R.; Hirata, So
2015-09-01
One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.
Isegawa, Miho; Truhlar, Donald G.
2013-04-01
Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel
Open-ended response theory with polarizable embedding
DEFF Research Database (Denmark)
Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus
2016-01-01
We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-th...
Energy Technology Data Exchange (ETDEWEB)
Chen, Shentan; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris
2010-12-09
A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H_{2} oxidation and evolution is reported. The key elementary steps involve heterolytic cleavage of the H-H bond and formation/cleavage of Ni-H and N-H bonds. In the context of density functional theory (DFT), we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wave-function theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions [CCD, CCSD, and CCSD(T)]. Our findings indicate that DFT results based on Perdew correlation functionals are in semiquantitative agreement with the CCSD(T) results, with deviations of only a few kilocalories/mole. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD(T). Surprisingly, the MP2 results are found to be extremely poor, in particular for the diproton Ni(0) and dihydride Ni(IV) species on the reaction potential energy surface. The Hartree-Fock reference wave function in MP2 theory gives a poor reference state description for these states that are electron rich on Ni, giving rise to erroneous MP2 energies. Finally, we present a detailed potential-energy diagram for the oxidation of H_{2} by these catalysts after accounting for the effects of solvation, as modeled by a polarizable continuum, and of free energy estimated at the harmonic level of theory.
Energy Technology Data Exchange (ETDEWEB)
Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).
Tymczak, C J; Weber, Valéry T.; Schwegler, Eric; Challacombe, Matt
2004-01-01
A translationally invariant formulation of the Hartree-Fock (HF) $\\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron integrals, and implemented in a periodic version of the ONX algorithm [J. Chem. Phys, {\\bf 106} 9708 (1997)] for linear scaling computation of the exchange matrix. Convergence of the HF-MIC $\\Gamma$-point model to the HF ${\\bf k}$-space limit is demonstrated for...
El-Aouad, N; Dudek, J; Li, X; Luo, W D; Molique, H; Bouguettoucha, A; Byrski, T; Beck, F A; Curien, D; Duchêne, G; Finck, C; Kharraja, B
2000-01-01
Structure of eight experimentally known superdeformed bands in the nucleus sup 1 sup 5 sup 1 Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going detailed similarities between the two approaches exist and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J sup ( sup 2 sup ) , are shown to exist. These discrepancies can be parametrized in terms of a scaling factor f, such that modifications J sup ( sup 1 sup ) sup , sup ( sup 2 sup )->fJ sup ( sup 1 sup ) sup , sup ( sup 2 sup ) together with the implied scaling of the frequencies omega->f sup - sup 1 omega, correspond systematically better with the experimental data (f approx =0.9) for b...
Parkinson, William A.; Oddershede, Jens
1991-06-01
The quadratic response function (QRF) is evaluated within the random phase approximation (RPA), to compute frequency-dependent first hyperpolarizabilities β(ω,ω). The method treats electron correlation consistent through first order, so the computed values are equivalent to coupled-perturbed Hartree-Fock (CPHF) results. The QRF is obtained by solving systems of linear equations, thus circumventing the RPA eigenvalue problem. The QRF equation of motion is used to develop hyperpolarizability identities in the dipole length and mixed-velocity representations. The two forms of β are equivalent at the RPA level, and provide a useful measure of completeness of basis. The method is applied to the hyperpolarizability of HF and H2O. It is found that basis sets used in previous studies were not saturated for all β components, and that basis sets which satisfy length-velocity sum rules for linear response properties are not sufficient for agreement of quadratic response properties. The calculated dispersion ratios are in good agreement with experimental measurement, indicating that dispersion effects are properly described by frequency-dependent calculations in the RPA at field energies which are small compared to vertical excitation energies.
Seismic response of linear accelerators
Collette, C; Guinchard, M; Hauviller, C
2010-01-01
This paper is divided into two parts. The first part presents recent measurements of ground motion in the LHC tunnel at CERN. From these measurements, an update of the ground motion model currently used in accelerator simulations is presented. It contains new features like a model of the lateral motion and the technical noise. In the second part, it is shown how this model can be used to evaluate the seismic response of a linear accelerator in the frequency domain. Then, the approach is validated numerically on a regular lattice, taking the dynamic behavior of the machine alignment stage and the mechanical stabilization of the quadrupoles into account.
Seismic response of linear accelerators
Directory of Open Access Journals (Sweden)
C. Collette
2010-07-01
Full Text Available This paper is divided into two parts. The first part presents recent measurements of ground motion in the LHC tunnel at CERN. From these measurements, an update of the ground motion model currently used in accelerator simulations is presented. It contains new features like a model of the lateral motion and the technical noise. In the second part, it is shown how this model can be used to evaluate the seismic response of a linear accelerator in the frequency domain. Then, the approach is validated numerically on a regular lattice, taking the dynamic behavior of the machine alignment stage and the mechanical stabilization of the quadrupoles into account.
Shen, Xiaozhi; Liu, Juan; Zhou, Fuyang
2016-10-01
Wavefunctions were determined using the multi-configuration Dirac-Hartree-Fock method. The core-core, core-valence, valence correlation, Breit interaction and quantum electrodynamics effects, as well as some higher-order correlation effects, were considered to obtain accurate wavelengths (λ), oscillator strengths (gf) and transition rates (A) of 2s22p2 - 2s2p3, 2s2p3 - 2s22pnl (n ≥ 3) and 2s2p3 - 2s2p23s E1 transitions. The branching ratio of 2s2p3 5S^o_2 (namely Aλ2143.45/Aλ2139.68) based on the latest calculation of 2.462 ± 0.119 is recommended for the determination of a nebula's electron temperature and electron density. The largest calculated gf value of 2s2p3 - 2s22p4p is λ630.65, differing from that of λ1060.2 (i.e. 2s2p3 3P^o_2 - 2s22p4p 3S1) that was observed with the largest intensities in the Orion Nebula spectrum. In addition, the energy levels and the splittings of 2s2p3, the extremely difficult calculations of the rates of two-electron one-photon transitions as well as those of the very small intercombination A of 2s2p3 5S^o_2 were studied in detail. Because of the weak spin-orbit interaction, accurately calculating the levels 3P^o_{1,2,0} (or 3D^o_{3,2,1}) and their transition matrix elements is very sensitive to relativistic and electron correlation effects. A special case for this is when the transition operators synchronously applied to wavefunctions with regard to 2s2p3 3Po and 2s22pnl (n = 4) become extremely sensitive to some higher-order correlation effects.
Integral processing in beyond-Hartree-Fock calculations
Taylor, P. R.
1986-01-01
The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.
Baudin, Pablo; Kristensen, Kasper
2016-06-01
We present a local framework for the calculation of coupled cluster excitation energies of large molecules (LoFEx). The method utilizes time-dependent Hartree-Fock information about the transitions of interest through the concept of natural transition orbitals (NTOs). The NTOs are used in combination with localized occupied and virtual Hartree-Fock orbitals to generate a reduced excitation orbital space (XOS) specific to each transition where a standard coupled cluster calculation is carried out. Each XOS is optimized to ensure that the excitation energies are determined to a predefined precision. We apply LoFEx in combination with the RI-CC2 model to calculate the lowest excitation energies of a set of medium-sized organic molecules. The results demonstrate the black-box nature of the LoFEx approach and show that significant computational savings can be gained without affecting the accuracy of CC2 excitation energies.
Li, Jian-Zhong; Kolokolov, Kanstantin I.; Ning, Cun-Zheng
2003-01-01
Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.
Linear Response Laws and Causality in Electrodynamics
Yuffa, Alex J.; Scales, John A.
2012-01-01
Linear response laws and causality (the effect cannot precede the cause) are of fundamental importance in physics. In the context of classical electrodynamics, students often have a difficult time grasping these concepts because the physics is obscured by the intermingling of the time and frequency domains. In this paper, we analyse the linear…
Fluctuations and Linear Response in Supercooled Liquids
DEFF Research Database (Denmark)
Nielsen, Johannes K.
of the external thermodynamic system parameters. In thermodynamic response theory equivalence between ensembles is broken, but time correlation functions sampled in different ensembles are connected through the Maxwell relations of thermodynamics generalized to the frequency domain. Different applications......Fluctuation dissipation theorems are derived for thermodynamic properties like frequency dependent specific heat and compressibility. First the case where a systems dynamics are restricted by constant volume and energy is considered. The dynamic linear response to a heat pulse and a volume change...... of the theory in the field of supercooled liquids are showed. First the full frequency dependent thermodynamic response matrix is extracted from simulations of a binary Lennard Jones liquid. Secondly some simple stochastic models of supercooled liquids are analysed in the framework of linear thermodynamic...
Responsive gelation of hydrophobized linear polymer
DEFF Research Database (Denmark)
Madsen, Claus Greve; Toeth, Joachim; Jørgensen, Lene
In this study we present the rheological properties of a physically linked polymer network, composed of linear hydrophilic chains, modified with hydrophobic moieties in each end. Solutions of the polymer in ethanol-water mixtures showed Newtonian behaviour up to about 99 % ethanol, with the highe...... viscosity observed in a 1:1 mixture of ethanol and water. In pure ethanol, the polymer forms a thermo-responsive, non-Newtonian gel, which collapses upon addition of as little as 1 % water or heating to about 40 °C....
Linear response of entanglement entropy from holography
Lokhande, Sagar F.; Oling, Gerben W. J.; Pedraza, Juan F.
2017-10-01
For time-independent excited states in conformal field theories, the entanglement entropy of small subsystems satisfies a `first law'-like relation, in which the change in entanglement is proportional to the energy within the entangling region. Such a law holds for time-dependent scenarios as long as the state is perturbatively close to the vacuum, but is not expected otherwise. In this paper we use holography to investigate the spread of entanglement entropy for unitary evolutions of special physical interest, the so-called global quenches. We model these using AdS-Vaidya geometries. We find that the first law of entanglement is replaced by a linear response relation, in which the energy density takes the role of the source and is integrated against a time-dependent kernel with compact support. For adiabatic quenches the standard first law is recovered, while for rapid quenches the linear response includes an extra term that encodes the process of thermalization. This extra term has properties that resemble a time-dependent `relative entropy'. We propose that this quantity serves as a useful order parameter to characterize far-from-equilibrium excited states. We illustrate our findings with concrete examples, including generic power-law and periodically driven quenches.
Energy Technology Data Exchange (ETDEWEB)
Tretiak, Sergei [Los Alamos National Laboratory
2008-01-01
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.
Non-linear stochastic response of a shallow cable
DEFF Research Database (Denmark)
Larsen, Jesper Winther; Nielsen, Søren R.K.
2004-01-01
The paper considers the stochastic response of geometrical non-linear shallow cables. Large rain-wind induced cable oscillations with non-linear interactions have been observed in many large cable stayed bridges during the last decades. The response of the cable is investigated for a reduced two...
Deloncle, I.; Péru, S.; Martini, M.
2017-08-01
In this paper we present theoretical results on the dipole response in the proton spin-saturated 90-94Zr isotopes. The electric and magnetic dipole excitations are obtained in Hartree-Fock-Bogolyubov plus Quasi-particle Random Phase Approximation (QRPA) calculations performed with the D1M Gogny force. A pnQRPA charge exchange code is used to study the Gamow-Teller response. The results on the pygmy, the giant dipole resonances as well as those on the magnetic nuclear spin-flip excitation and the Gamow-Teller transitions are compared with available experimental or theoretical information. In our approach, the proton pairing plays a role in the phonon excitations, in particular in the M1 nuclear spin-flip resonance.
Hess, B J; Dieringer, N
1991-12-01
1. The spatial properties of linear vestibuloocular reflexes (LVOR) were studied in pigmented rats in response to sinusoidal linear acceleration on a sled. The orientation of the animal on the sled was altered in 15 degrees steps over the range of 360 degrees. Horizontal, vertical, and torsional components of eye movements were recorded with the magnetic field search coil technique in complete darkness. Conjugacy of the two eyes was studied in the horizontal movement plane. 2. Acceleration along the optic axis of one eye (approximately 50 degrees lateral) induced maximal vertical responses in the ipsilateral eye and, at the same time, maximal torsional responses in the contralateral eye. These vertical and torsional responses of the LVOR coincide with those obtained when the respective coplanar vertical semicircular canals are stimulated. Such a congruence suggests a common reference frame for LVOR and angular vestibuloocular reflexes (AVOR), with the result that direct combination of signals indicating apparent and real head tilt is facilitated. 3. Transformations of vertical and torsional responses into head coordinates (pitch and roll) show that these movements are compensatory in direction for any combination of apparent head tilt in pitch and roll planes. 4. Gain (rotation of the eye/apparent rotation of the gravity direction) was approximately 0.3 at 0.1 Hz and decreased to approximately 0.1 at 1.0 Hz. Vertical responses tended to have a larger gain than torsional responses. Phase lag relative to peak acceleration increased from about -9 degrees to about -47 degrees over the same frequency range. 5. Vertical linear acceleration evoked only vertical eye movements at a frequency of 1.0 Hz. 6. Horizontal responses of both eyes were symmetric or asymmetric in amplitude and in-phase (conjugate) or out-of-phase (disconjugate) with respect to each other, depending on the direction of linear acceleration. Translation in the transverse direction evoked conjugate
Fusion hindrance in heavy systems with time-dependent Hartree-Fock
Washiyama, Kouhei
2017-11-01
We analyze fusion hindrance in heavy systems, where the fusion probability around the Coulomb barrier is hindered compared with that in light and medium-mass systems. We perform simulations of central collisions around the Coulomb barrier in heavy systems with time-dependent Hartree‒Fock (TDHF) and find that the fusion hindrance is realized in TDHF simulations. We extract nucleus‒nucleus potential and energy dissipation in heavy systems by a method combining a microscopic TDHF evolution to a macroscopic collective equation of motion. We find that the extracted potentials exhibit a dynamical increase at small relative distances, while the extracted friction coefficients show rather a behavior similar to that in light and medium-mass systems. We find from our analysis that the dynamical increase in potential is a main contribution to this fusion hindrance.
Spin-Excitation Mechanisms in Skyrme-Force Time-Dependent Hartree-Fock
Maruhn, J. A.; Reinhard, P. -G.; Stevenson, P. D.; Strayer, M. R.
2006-01-01
We investigate the role of odd-odd (with respect to time inversion) couplings in the Skyrme force on collisions of light nuclei, employing a fully three-dimensional numerical treatment without any symmetry restrictions and with modern Skyrme functionals. We demonstrate the necessity of these couplings to suppress spurious spin excitations owing to the spin-orbit force in free translational motion of a nucleus but show that in a collision situation there is a strong spin excitation even in spi...
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics
DEFF Research Database (Denmark)
Sok, Jérémy Vithya
2016-01-01
The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existenc...
Energy Technology Data Exchange (ETDEWEB)
Dupuis, M. (ed.)
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)
Etude hartree-fock de la tautomerisation du 1azirene sous pression ...
African Journals Online (AJOL)
The lazirene molecule is a heterocyclic compound containing two carbon atoms, one nitrogen atom and three hydrogen atoms which one is on the nitrogen atom. The hydrogen pressure being represented by one molecule of dihydrogen, the reaction of the dihydrogen with the azirene in the presence of the palladium ...
Tonachini, Glauco; Schlegel, H. Bernhard
1987-07-01
The Rys polynomial method has been used to evaluate the first derivatives of the two electron integrals and the nuclear electron attraction integrals with respect to the Gaussian exponents. Gradients for the sulfur 6-31 G(d) basis set in HS-, H2S, H3S+, H2S2, H3CSH, H2CS, CS, H2SO, SO2 and SO3 have been evaluated to illustrate the effect of charge, multiple bonding and hypervalency on the basis set exponents.
Linear response to perturbation of nonexponential renewal processes.
Barbi, Francesco; Bologna, Mauro; Grigolini, Paolo
2005-11-25
We study the linear response of a two-state stochastic process, obeying the renewal condition, by means of a stochastic rate equation equivalent to a master equation with infinite memory. We show that the condition of perennial aging makes the response to coherent perturbation vanish in the long-time limit.
Linear response to perturbation of non-exponential renewal processes
Barbi, Francesco; Bologna, Mauro; Grigolini, Paolo
2005-01-01
We study the linear response of a two-state stochastic process, obeying renewal condition, by means of a stochastic rate equation equivalent to a master equation with infinite memory. We show that the condition of perennial aging makes the response to coherent perturbation vanish in the long-time limit.
Energy Technology Data Exchange (ETDEWEB)
Deloncle, I. [CSNSM, CNRS et Universite Paris-Sud, Orsay (France); CEA, DAM, DIF, Arpajon (France); Peru, S. [CEA, DAM, DIF, Arpajon (France); Martini, M. [ESNT, CEA-Saclay, DSM, Irfu, Service de Physique Nucleaire, Gif-sur-Yvette (France)
2017-08-15
In this paper we present theoretical results on the dipole response in the proton spin-saturated {sup 90-94}Zr isotopes. The electric and magnetic dipole excitations are obtained in Hartree-Fock-Bogolyubov plus Quasi-particle Random Phase Approximation (QRPA) calculations performed with the D1M Gogny force. A pnQRPA charge exchange code is used to study the Gamow-Teller response. The results on the pygmy, the giant dipole resonances as well as those on the magnetic nuclear spin-flip excitation and the Gamow-Teller transitions are compared with available experimental or theoretical information. In our approach, the proton pairing plays a role in the phonon excitations, in particular in the M1 nuclear spin-flip resonance. (orig.)
Iswanto, Eko Rudi; Yee, Eric
2016-01-01
COMPARISON OF EQUIVALENT LINEAR AND NON LINEAR METHODS ON GROUND RESPONSE ANALYSIS: CASE STUDY AT WEST BANGKA SITE. Within the framework of identifying NPP sites, site surveys are performed in West Bangka (WB), Bangka-Belitung Island Province. Ground response analysis of a potential site has been carried out using peak strain profiles and peak ground acceleration. The objective of this research is to compare Equivalent Linear (EQL) and Non Linear (NL) methods of ground response analysis on th...
Endoreversible quantum heat engines in the linear response regime
Wang, Honghui; He, Jizhou; Wang, Jianhui
2017-07-01
We analyze general models of quantum heat engines operating a cycle of two adiabatic and two isothermal processes. We use the quantum master equation for a system to describe heat transfer current during a thermodynamic process in contact with a heat reservoir, with no use of phenomenological thermal conduction. We apply the endoreversibility description to such engine models working in the linear response regime and derive expressions of the efficiency and the power. By analyzing the entropy production rate along a single cycle, we identify the thermodynamic flux and force that a linear relation connects. From maximizing the power output, we find that such heat engines satisfy the tight-coupling condition and the efficiency at maximum power agrees with the Curzon-Ahlborn efficiency known as the upper bound in the linear response regime.
Testing linear models for ability parameters in item response models
Glas, Cornelis A.W.; Hendrawan, I.
2005-01-01
Methods for testing hypotheses concerning the regression parameters in linear models for the latent person parameters in item response models are presented. Three tests are outlined: A likelihood ratio test, a Lagrange multiplier test and a Wald test. The tests are derived in a marginal maximum
Covalent bonding from alchemical linear response density functional theory
Chang, K Y Samuel; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole
2015-01-01
We assess the predictive accuracy of linear response based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated single bonds to hydrogen, as well as single, double, and triple bonds between main-group elements, occurring in small iso-electronic molecular spaces with atomic elements drawn from rows 2-3 in the $p$-block of the periodic table. Numerical evidence suggests that first order estimates of bonding potentials can achieve chemical accuracy if the alchemical interpolation connects molecules containing late elements in the periodic table (3$^{rd}$ and 4$^{th}$ row) and identical number of atoms and molecular geometries. For these interpolations, changes in bonding potential are near-linear in the coupling parameter, resulting in accurate Hellmann-Feynman predictions. Second order estimates for such interpolations yield worse predictions. The predictions become substantially worse if initial and final molecules differ not only in composition...
Linear response theory for magnon transport in ferromagnetic insulators
Murakami, Shuichi; Matsumoto, Ryo
2012-02-01
We study transverse response of magnons in ferromagnetic insulators within linear response theory. In analogy with the corresponding theory for electrons [1], magnon transverse response is described, including the Hall effect, Nernst effect, and thermal Hall effect. As is also the case for electrons [1], the response functions for magnons consist of the Kubo-formula term, and the term corresponding to the orbital angular momentum. We can rewrite the response functions in terms of the Berry curvature in momentum space [2]. We apply this theory to the (quantum-mechanical) magnons and to the classical magnetostatic waves. For the magnetostatic waves, the eigenmodes are given by a generalized eigenvalue problem, giving rise to the special form of the Berry curvature [2]. We explain various properties of this Berry curvature for the generalized eigenvalue problem, and discuss its implications for the physical properties of magnetostatic modes. [1] L. Smrcka and P. Streda, J. Phys. C, 10, 2153 (1977); H. Oji, P. Streda, Phys. Rev. B 31, 7291 (1985); [2] R. Matsumoto and S. Murakami, Phys. Rev. Lett. 106, 197202 (2011); Phys. Rev. B 84, 184406 (2011).
How linear features alter predator movement and the functional response.
McKenzie, Hannah W
2012-01-18
In areas of oil and gas exploration, seismic lines have been reported to alter the movement patterns of wolves (Canis lupus). We developed a mechanistic first passage time model, based on an anisotropic elliptic partial differential equation, and used this to explore how wolf movement responses to seismic lines influence the encounter rate of the wolves with their prey. The model was parametrized using 5 min GPS location data. These data showed that wolves travelled faster on seismic lines and had a higher probability of staying on a seismic line once they were on it. We simulated wolf movement on a range of seismic line densities and drew implications for the rate of predator-prey interactions as described by the functional response. The functional response exhibited a more than linear increase with respect to prey density (type III) as well as interactions with seismic line density. Encounter rates were significantly higher in landscapes with high seismic line density and were most pronounced at low prey densities. This suggests that prey at low population densities are at higher risk in environments with a high seismic line density unless they learn to avoid them.
How linear features alter predator movement and the functional response.
McKenzie, Hannah W; Merrill, Evelyn H; Spiteri, Raymond J; Lewis, Mark A
2012-04-06
In areas of oil and gas exploration, seismic lines have been reported to alter the movement patterns of wolves (Canis lupus). We developed a mechanistic first passage time model, based on an anisotropic elliptic partial differential equation, and used this to explore how wolf movement responses to seismic lines influence the encounter rate of the wolves with their prey. The model was parametrized using 5 min GPS location data. These data showed that wolves travelled faster on seismic lines and had a higher probability of staying on a seismic line once they were on it. We simulated wolf movement on a range of seismic line densities and drew implications for the rate of predator-prey interactions as described by the functional response. The functional response exhibited a more than linear increase with respect to prey density (type III) as well as interactions with seismic line density. Encounter rates were significantly higher in landscapes with high seismic line density and were most pronounced at low prey densities. This suggests that prey at low population densities are at higher risk in environments with a high seismic line density unless they learn to avoid them.
Nested Generalized Linear Model with Ordinal Response for Correlated Data
Directory of Open Access Journals (Sweden)
Aji H. Wigena
2012-05-01
Full Text Available In this paper, we discuss the generalized linear models with ordinal response for correlated data in nested area. Some basic concepts are described, that is nested spatial, threshold model, and cumulative link function. Due to correlated data used for this modeling, Generalized Estimating Eequation (GEE is used as model parameters estimation method. Nested is shown by the model building and its application on nested spatially data. In this method, some Working Correlation Matrices (WCM are able to be specified depend on the nature and type of the data. In this study, 3 types of WCM and 2 types of parameters estimation covariance are used to see the results of parameters estimation from these combinations. As a conclusion, independent WCM is appropriate to the data.
Electron momentum distribution and electronic response of ceramic borides
Energy Technology Data Exchange (ETDEWEB)
Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324005 (India); Meena, B.S.; Mund, H.S. [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Sahariya, Jagrati [Department of Physics, Manipal University, Jaipur 303007 (India); Kumar, Kishor [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India)
2017-03-15
Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using {sup 137}Cs (661.65 keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.
Linear response theory an analytic-algebraic approach
De Nittis, Giuseppe
2017-01-01
This book presents a modern and systematic approach to Linear Response Theory (LRT) by combining analytic and algebraic ideas. LRT is a tool to study systems that are driven out of equilibrium by external perturbations. In particular the reader is provided with a new and robust tool to implement LRT for a wide array of systems. The proposed formalism in fact applies to periodic and random systems in the discrete and the continuum. After a short introduction describing the structure of the book, its aim and motivation, the basic elements of the theory are presented in chapter 2. The mathematical framework of the theory is outlined in chapters 3–5: the relevant von Neumann algebras, noncommutative $L^p$- and Sobolev spaces are introduced; their construction is then made explicit for common physical systems; the notion of isopectral perturbations and the associated dynamics are studied. Chapter 6 is dedicated to the main results, proofs of the Kubo and Kubo-Streda formulas. The book closes with a chapter about...
Holtvoeth, J.; Vogel, H.; Valsecchi, V.; Lindhorst, K.; Schouten, S.; Wagner, B.; Wolff, G.A.
2017-01-01
The impact of past global climate change on local terrestrial ecosystems and their vegetation and soilorganic matter (OM) pools is often non-linear and poorly constrained. To address this, we investigatedthe response of a temperate habitat influenced by global climate change in a key glacial refuge,
Caillon, J C
2002-01-01
The longitudinal response functions for quasielastic electron scattering on sup 1 sup 2 C, sup 4 sup 0 Ca and sup 5 sup 6 Fe have been calculated in relativistic non-linear models taking into account RPA correlations. For these calculations, a covariant, consistent, calculation of the nuclear matter linear response has been performed. The effect of the non-linear terms on the longitudinal response has been discussed.
Response of weeping willows to linear alkylbenzene sulfonate
DEFF Research Database (Denmark)
Yu, X.; Trapp, Stefan; Zhou, P.
2006-01-01
Linear alkylbenzene sulfonate (LAS) is the most commonly used anionic surfactant in laundry detergents and cleaning agents. LAS compounds are found in surface waters and soils. The short-term acute toxicity of LAS to weeping willows (Salix babylonica L.) was investigated. Willow cuttings were grown...
Stability and response bounds of non-conservative linear systems
DEFF Research Database (Denmark)
Pommer, Christian
2003-01-01
For a linear system of second order differential equations the stability is studied by Lyapunov's direct method. The Lyapunov matrix equation is solved and a sufficient condition for stability is expressed by the system matrices. For a system which satisfies the condition for stability the Lyapunov...
Jamison, J. W.
1994-01-01
CFORM was developed by the Kennedy Space Center Robotics Lab to assist in linear control system design and analysis using closed form and transient response mechanisms. The program computes the closed form solution and transient response of a linear (constant coefficient) differential equation. CFORM allows a choice of three input functions: the Unit Step (a unit change in displacement); the Ramp function (step velocity); and the Parabolic function (step acceleration). It is only accurate in cases where the differential equation has distinct roots, and does not handle the case for roots at the origin (s=0). Initial conditions must be zero. Differential equations may be input to CFORM in two forms - polynomial and product of factors. In some linear control analyses, it may be more appropriate to use a related program, Linear Control System Design and Analysis (KSC-11376), which uses root locus and frequency response methods. CFORM was written in VAX FORTRAN for a VAX 11/780 under VAX VMS 4.7. It has a central memory requirement of 30K. CFORM was developed in 1987.
Adachi, H; Kawai, J
2006-01-01
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
Linear and non-linear responses to form coherence in extra-striate cortical areas
Braddick, O.; O'Brien, J.; Rees, G.; Wattam-Bell, J; Atkinson, J.; Turner, R.
2003-01-01
Sensitivity to global form coherence provides a possible psychophysical measure of ventral stream function, both in normal vision and in neurodevelopmental anomalies. We have identified extrastriate cortical areas which show a differential fMRI response to form coherence, tested by the contrast between arrays of line segments aligned to concentric circles, vs randomly oriented segments (Braddick et al, Current Biology, 2000). To understand the role of these areas in detection of coherent form...
The Simplest Complete Model of Choice Response Time: Linear Ballistic Accumulation
Brown, Scott D.; Heathcote, Andrew
2008-01-01
We propose a linear ballistic accumulator (LBA) model of decision making and reaction time. The LBA is simpler than other models of choice response time, with independent accumulators that race towards a common response threshold. Activity in the accumulators increases in a linear and deterministic manner. The simplicity of the model allows…
The Generalized Logit-Linear Item Response Model for Binary-Designed Items
Revuelta, Javier
2008-01-01
This paper introduces the generalized logit-linear item response model (GLLIRM), which represents the item-solving process as a series of dichotomous operations or steps. The GLLIRM assumes that the probability function of the item response is a logistic function of a linear composite of basic parameters which describe the operations, and the…
Probing quantum many-body dynamics in nuclear systems
Directory of Open Access Journals (Sweden)
Simenel C.
2013-12-01
Full Text Available Quantum many-body nuclear dynamics is treated at the mean-field level with the time-dependent Hartree-Fock (TDHF theory. Low-lying and high-lying nuclear vibrations are studied using the linear response theory. The fusion mechanism is also described for light and heavy systems. The latter exhibit fusion hindrance due to quasi-fission. Typical characteristics of quasi-fission, such as contact time and partial symmetrisation of the fragments mass in the exit channel, are reproduced by TDHF calculations. The (multi-nucleon transfer at sub-barrier energies is also discussed.
Stationary engines in and beyond the linear response regime at the Carnot efficiency.
Shiraishi, Naoto
2017-05-01
The condition for stationary engines to attain the Carnot efficiency in and beyond the linear response regime is investigated. We find that this condition for finite-size engines is significantly different from that for macroscopic engines in the thermodynamic limit. For the case of finite-size engines, the tight-coupling condition in the linear response regime directly implies the attainability of the Carnot efficiency beyond the linear response regime. As opposed to this, for the case of macroscopic engines in the thermodynamic limit, there are three types of mechanisms to attain the Carnot efficiency. One mechanism allows engines to attain the Carnot efficiency only in the linear response limit, while the other two mechanisms enable engines to attain the Carnot efficiency beyond the linear response regime. These three mechanisms are classified by introducing a tight-coupling window.
Stability and response bounds of non-conservative linear systems
DEFF Research Database (Denmark)
Kliem, Wolfhard; Pommer, Christian
2004-01-01
This paper develops a stability theorem and response bounds for non-conservative systems of the form MX + (D + G)x + (K + N)x = f(t), with hermitian positive-definite matrices M, D and K, and skew-hermitian matrices G and N. To this end, we first find a Lyapunov function by solving the Lyapunov...... matrix equation. Then, if a system satisfies the condition of the stability theorem, the associated Lyapunov function can be used to obtain response bounds for the norms as well as for the individual coordinates of the solution. Examples from rotor dynamics illustrate the results....
Linear response of homogeneous nuclear matter with energy density functionals
Energy Technology Data Exchange (ETDEWEB)
Pastore, A. [Institut d’Astronomie et d’Astrophysique, CP 226, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Davesne, D., E-mail: davesne@ipnl.in2p3.fr [Institut de Physique Nucléaire de Lyon, CNRS-IN2P3, UMR 5822, Université Lyon 1, F-69622 Villeurbanne (France); Navarro, J. [IFIC (CSIC University of Valencia), Apdo. Postal 22085, E-46071 Valencia (Spain)
2015-03-01
Response functions of infinite nuclear matter with arbitrary isospin asymmetry are studied in the framework of the random phase approximation. The residual interaction is derived from a general nuclear Skyrme energy density functional. Besides the usual central, spin–orbit and tensor terms it could also include other components as new density-dependent terms or three-body terms. Algebraic expressions for the response functions are obtained from the Bethe–Salpeter equation for the particle–hole propagator. Applications to symmetric nuclear matter, pure neutron matter and asymmetric nuclear matter are presented and discussed. Spin–isospin strength functions are analyzed for varying conditions of density, momentum transfer, isospin asymmetry, and temperature for some representative Skyrme functionals. Particular attention is paid to the discussion of instabilities, either real or unphysical, which could manifest in finite nuclei.
Modeling and non-linear responses of MEMS capacitive accelerometer
Directory of Open Access Journals (Sweden)
Sri Harsha C.
2014-01-01
Full Text Available A theoretical investigation of an electrically actuated beam has been illustrated when the electrostatic-ally actuated micro-cantilever beam is separated from the electrode by a moderately large gap for two distinct types of geometric configurations of MEMS accelerometer. Higher order nonlinear terms have been taken into account for studying the pull in voltage analysis. A nonlinear model of gas film squeezing damping, another source of nonlinearity in MEMS devices is included in obtaining the dynamic responses. Moreover, in the present work, the possible source of nonlinearities while formulating the mathematical model of a MEMS accelerometer and their influences on the dynamic responses have been investigated. The theoretical results obtained by using MATLAB has been verified with the results obtained in FE software and has been found in good agreement. Criterion towards stable micro size accelerometer for each configuration has been investigated. This investigation clearly provides an understanding of nonlinear static and dynamics characteristics of electrostatically micro cantilever based device in MEMS.
Analysis of non-linear response of the human body to vertical whole-body vibration.
Tarabini, Marco; Solbiati, Stefano; Moschioni, Giovanni; Saggin, Bortolino; Scaccabarozzi, Diego
2014-01-01
The human response to vibration is typically studied using linear estimators of the frequency response function, although different literature works evidenced the presence of non-linear effects in whole-body vibration response. This paper analyses the apparent mass of standing subjects using the conditioned response techniques in order to understand the causes of the non-linear behaviour. The conditioned apparent masses were derived considering models of increasing complexity. The multiple coherence function was used as a figure of merit for the comparison between the linear and the non-linear models. The apparent mass of eight male subjects was studied in six configurations (combinations of three vibration magnitudes and two postures). The contribution of the non-linear terms was negligible and was endorsed to the change of modal parameters during the test. Since the effect of the inter-subject variability was larger than that due to the increase in vibration magnitude, the biodynamic response should be more meaningfully modelled using a linear estimator with uncertainty rather than looking for a non-linear modelling.
Camporesi, Roberto
2011-01-01
We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of…
Garrett, Kerry
Organic electro-optic (OEO) materials integrated into silicon-organic hybrid (SOH) devices afford significant improvements in size, weight, power, and bandwidth (SWAP) performance of integrated electronic/photonic systems critical for current and next generation telecommunication, computer, sensor, transportation, and defense technologies. Improvement in molecular first hyperpolarizability, and in turn electro-optic activity, is crucial to further improvement in the performance of SOH devices. The timely preparation of new chromophores with improved molecular first hyperpolarizability requires theoretical guidance; however, common density functional theory (DFT) methods often perform poorly for optical properties in systems with substantial intramolecular charge transfer character. The first part of this dissertation describes the careful evaluation of popular long-range correction (LC) and range-separated hybrid (RSH) density functional theory (DFT) for definition of structure/function relationships crucial for the optimization of molecular first hyperpolarizability, beta. In particular, a benchmark set of well-characterized OEO chromophores is used to compare calculated results with the corresponding experimentally measured linear and nonlinear optical properties; respectively, the wavelength of the peak one-photon absorption energy, lambdamax, and beta. A goal of this work is to systematically determine the amount of exact exchange in LC/RSH-DFT methods required for accurately computing these properties for a variety OEO chromophores. High-level electron correlation (post-Hartree-Fock) methods are also investigated and compared with DFT. Included are results for the computation of beta using second-order Moller-Plesset perturbation theory (MP2) and the double-hybrid method, B2PLYP. The second part of this work transitions from single-molecule studies to computing bulk electronic and nonlinear optical properties of molecular crystals and isotropic ensembles of a
Linear response theory and optimal control for a molecular system under non-equilibrium conditions
Wang, Han; Hartmann, Carsten; Schütte, Christof
2013-12-01
In this paper, we propose a straightforward generalisation of the linear response theory on a finite time-horizon to systems in non-equilibrium that are subject to external forcing. We briefly revisit the standard linear response result for equilibrium systems, where we consider Langevin dynamics as a special case, and then give an alternative derivation using a change-of-measure argument that does not rely on any stationarity or reversibility assumption. This procedure easily enables us to calculate the second-order correction to the linear response formula (which may or may not be useful in practice). Furthermore, we outline how the novel non-equilibrium linear response formula can be used to compute optimal controls of molecular systems for cases in which one wants to steer the system to maximise a certain target expectation value. We illustrate our approach with simple numerical examples.
Giaralis, A.; Spanos, P. D.
2013-01-01
A newly proposed statistical linearization based formulation is used to derive effective linear properties (ELPs), namely damping ratio and natural frequency, for stochastically excited hysteretic oscillatorsinvolving the Bouc-Wen force-deformation phenomenological model. This is achieved by first using a frequency domain statistical linearization step to substitute a Bouc-Wen oscillator by a third order linear system. Next, this third order linear system is reduced to a second order linear o...
Non-linear wave loads and ship responses by a time-domain strip theory
DEFF Research Database (Denmark)
Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher
1998-01-01
A non-linear time-domain strip theory for vertical wave loads and ship responses is presented. The theory is generalized from a rigorous linear time-domain strip theory representation. The hydrodynamic memory effect due to the free surface is approximated by a higher order differential equation....... Based on this time-domain strip theory, an efficient non-linear hydroelastic method of wave- and slamming-induced vertical motions and structural responses of ships is developed, where the structure is represented as a Timoshenko beam. Numerical calculations are presented for the S175 Containership...
Non-Linear Wave Loads and Ship responses by a time-domain Strip Theory
DEFF Research Database (Denmark)
Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher
1998-01-01
A non-linear time-domain strip theory for vertical wave loads and ship responses is presented. The theory is generalized from a rigorous linear time-domain strip theory representaton. The hydrodynamic memory effect due to the free surface is approximated by a higher order differential equation....... Based on this time-domain strip theory, an efficient non-linear hyroelastic method of wave- and slamming-induced vertical motions and structural responses of ships is developed, where the structure is represented by the Timoshenko beam theory. Numerical calculations are presented for the S175...
Linearization of the response of a 91-actuator magnetic liquid deformable mirror.
Brousseau, Denis; Borra, Ermanno F; Rochette, Maxime; Landry, Daniel Bouffard
2010-04-12
We present the experimental performance of a 91-actuator deformable mirror made of a magnetic liquid (ferrofluid) using a new technique that linearizes the response of the mirror by superposing a uniform magnetic field to the one produced by the actuators. We demonstrate linear driving of the mirror using influence functions, measured with a Fizeau interferometer, by producing the first 36 Zernikes polynomials. Based on our measurements, we predict achievable mean PV wavefront amplitudes of up to 30 microm having RMS residuals of lambda/10 at 632.8 nm. Linear combination of Zernikes and over-time repeatability are also demonstrated.
Determining the continuous family of quantum Fisher information from linear-response theory
Shitara, Tomohiro; Ueda, Masahito
2016-12-01
The quantum Fisher information represents a continuous family of metrics on the space of quantum states and places the fundamental limit on the accuracy of quantum state estimation. We show that the entire family of quantum Fisher information can be determined from linear-response theory through generalized covariances. We derive the generalized fluctuation-dissipation theorem that relates linear-response functions to generalized covariances and hence allows us to determine the quantum Fisher information from linear-response functions, which are experimentally measurable quantities. As an application, we examine the skew information, which is a quantum Fisher information, of a harmonic oscillator in thermal equilibrium, and show that the equality of the skew-information-based uncertainty relation holds.
Dai, Hongzhe; Zheng, Zhibao; Wang, Wei
2017-08-01
In this paper, a novel fractional equivalent linearization (EL) approach is developed by incorporating a fractional derivative term into the classical linearization equation. Due to the introduction of the fractional derivative term, the accuracy of the new linearization is improved, illustrated by a Duffing oscillator that is subjected to a harmonic excitation. Furthermore, a new method for solving stochastic response of nonlinear SDOF system is developed by combining Karhunen-Loève (K-L) expansion and fractional EL. The method firstly decomposes the stochastic excitation in terms of a set of random variables and deterministic sub-excitations using K-L expansion, and then construct sub-fractional equivalent linear system according to each sub-excitation by fractional EL, the response of the original nonlinear system is finally approximated as the weighed summation of the deterministic response of each sub-system multiplied by the corresponding random variable. The random nature of the final response comes from the set of random variables that is obtained in K-L expansion. In this way, the stochastic response computation is converted to a set of deterministic response analysis problems. The effectiveness of the developed method is demonstrated by a Duffing oscillator that is subjected to stochastic excitation modeled by Winner process. The results are compared with the numerical method and Monte Carlo simulation (MCS).
Characteristics of identifying linear dynamic models from impulse response data using Prony analysis
Trudnowski, D. J.
1992-12-01
The purpose of the study was to investigate the characteristics of fitting linear dynamic models to the impulse response of oscillatory dynamic systems using Prony analysis. Many dynamic systems exhibit oscillatory responses with multiple modes of oscillations. Although the underlying dynamics of such systems are often nonlinear, it is frequently possible and very useful to represent the system operating about some set point with a linear model. Derivation of such linear models can be done using two basic approaches: model the system using theoretical derivations and some linearization method such as a Taylor series expansion; or use a curve-fitting technique to optimally fit a linear model to specified system response data. Prony analysis belongs to the second class of system modeling because it is a method of fitting a linear model to the impulse response of a dynamic system. Its parallel formulation inherently makes it well suited for fitting models to oscillatory system data. Such oscillatory dynamic effects occur in large synchronous-generator-based power systems in the form of electromechanical oscillations. To study and characterize these oscillatory dynamics, BPA has developed computer codes to analyze system data using Prony analysis. The objective of this study was to develop a highly detailed understanding of the properties of using Prony analysis to fit models to systems with characteristics often encountered in power systems. This understanding was then extended to develop general 'rules-of-thumb' for using Prony analysis. The general characteristics were investigated by performing fits to data from known linear models under controlled conditions. The conditions studied include various mathematical solution techniques, different parent system configurations, and a large variety of underlying noise characteristics.
Characteristics of identifying linear dynamic models from impulse response data using Prony analysis
Energy Technology Data Exchange (ETDEWEB)
Trudnowski, D.J.
1992-12-01
The purpose of the study was to investigate the characteristics of fitting linear dynamic models to the impulse response of oscillatory dynamic systems using Prony analysis. Many dynamic systems exhibit oscillatory responses with multiple modes of oscillations. Although the underlying dynamics of such systems are often nonlinear, it is frequently possible and very useful to represent the system operating about some set point with a linear model. Derivation of such linear models can be done using two basic approaches: model the system using theoretical derivations and some linearization method such as a Taylor series expansion; or use a curve-fitting technique to optimally fit a linear model to specified system response data. Prony analysis belongs to the second class of system modeling because it is a method of fitting a linear model to the impulse response of a dynamic system. Its parallel formulation inherently makes it well suited for fitting models to oscillatory system data. Such oscillatory dynamic effects occur in large synchronous-generator-based power systems in the form of electromechanical oscillations. To study and characterize these oscillatory dynamics, BPA has developed computer codes to analyze system data using Prony analysis. The objective of this study was to develop a highly detailed understanding of the properties of using Prony analysis to fit models to systems with characteristics often encountered in power systems. This understanding was then extended to develop general rules-of-thumb'' for using Prony analysis. The general characteristics were investigated by performing fits to data from known linear models under controlled conditions. The conditions studied include various mathematical solution techniques; different parent system configurations; and a large variety of underlying noise characteristics.
Characteristics of identifying linear dynamic models from impulse response data using Prony analysis
Energy Technology Data Exchange (ETDEWEB)
Trudnowski, D.J.
1992-12-01
The purpose of the study was to investigate the characteristics of fitting linear dynamic models to the impulse response of oscillatory dynamic systems using Prony analysis. Many dynamic systems exhibit oscillatory responses with multiple modes of oscillations. Although the underlying dynamics of such systems are often nonlinear, it is frequently possible and very useful to represent the system operating about some set point with a linear model. Derivation of such linear models can be done using two basic approaches: model the system using theoretical derivations and some linearization method such as a Taylor series expansion; or use a curve-fitting technique to optimally fit a linear model to specified system response data. Prony analysis belongs to the second class of system modeling because it is a method of fitting a linear model to the impulse response of a dynamic system. Its parallel formulation inherently makes it well suited for fitting models to oscillatory system data. Such oscillatory dynamic effects occur in large synchronous-generator-based power systems in the form of electromechanical oscillations. To study and characterize these oscillatory dynamics, BPA has developed computer codes to analyze system data using Prony analysis. The objective of this study was to develop a highly detailed understanding of the properties of using Prony analysis to fit models to systems with characteristics often encountered in power systems. This understanding was then extended to develop general ``rules-of-thumb`` for using Prony analysis. The general characteristics were investigated by performing fits to data from known linear models under controlled conditions. The conditions studied include various mathematical solution techniques; different parent system configurations; and a large variety of underlying noise characteristics.
Non-Linear Concentration-Response Relationships between Ambient Ozone and Daily Mortality
Bae, Sanghyuk; Lim, Youn-Hee; Kashima, Saori; Yorifuji, Takashi; Honda, Yasushi; Kim, Ho; Hong, Yun-Chul
2015-01-01
Background Ambient ozone (O3) concentration has been reported to be significantly associated with mortality. However, linearity of the relationships and the presence of a threshold has been controversial. Objectives The aim of the present study was to examine the concentration-response relationship and threshold of the association between ambient O3 concentration and non-accidental mortality in 13 Japanese and Korean cities from 2000 to 2009. Methods We selected Japanese and Korean cities which have population of over 1 million. We constructed Poisson regression models adjusting daily mean temperature, daily mean PM10, humidity, time trend, season, year, day of the week, holidays and yearly population. The association between O3 concentration and mortality was examined using linear, spline and linear-threshold models. The thresholds were estimated for each city, by constructing linear-threshold models. We also examined the city-combined association using a generalized additive mixed model. Results The mean O3 concentration did not differ greatly between Korea and Japan, which were 26.2 ppb and 24.2 ppb, respectively. Seven out of 13 cities showed better fits for the spline model compared with the linear model, supporting a non-linear relationships between O3 concentration and mortality. All of the 7 cities showed J or U shaped associations suggesting the existence of thresholds. The range of city-specific thresholds was from 11 to 34 ppb. The city-combined analysis also showed a non-linear association with a threshold around 30-40 ppb. Conclusion We have observed non-linear concentration-response relationship with thresholds between daily mean ambient O3 concentration and daily number of non-accidental death in Japanese and Korean cities. PMID:26076447
Non-Linear Concentration-Response Relationships between Ambient Ozone and Daily Mortality.
Directory of Open Access Journals (Sweden)
Sanghyuk Bae
Full Text Available Ambient ozone (O3 concentration has been reported to be significantly associated with mortality. However, linearity of the relationships and the presence of a threshold has been controversial.The aim of the present study was to examine the concentration-response relationship and threshold of the association between ambient O3 concentration and non-accidental mortality in 13 Japanese and Korean cities from 2000 to 2009.We selected Japanese and Korean cities which have population of over 1 million. We constructed Poisson regression models adjusting daily mean temperature, daily mean PM10, humidity, time trend, season, year, day of the week, holidays and yearly population. The association between O3 concentration and mortality was examined using linear, spline and linear-threshold models. The thresholds were estimated for each city, by constructing linear-threshold models. We also examined the city-combined association using a generalized additive mixed model.The mean O3 concentration did not differ greatly between Korea and Japan, which were 26.2 ppb and 24.2 ppb, respectively. Seven out of 13 cities showed better fits for the spline model compared with the linear model, supporting a non-linear relationships between O3 concentration and mortality. All of the 7 cities showed J or U shaped associations suggesting the existence of thresholds. The range of city-specific thresholds was from 11 to 34 ppb. The city-combined analysis also showed a non-linear association with a threshold around 30-40 ppb.We have observed non-linear concentration-response relationship with thresholds between daily mean ambient O3 concentration and daily number of non-accidental death in Japanese and Korean cities.
Amplification of the linear and nonlinear optical response of a chiral molecular crystal.
Domingos, Sérgio R; Silva, Pedro S Pereira; Buma, Wybren Jan; Garcia, M Helena; Lopes, Nelson C; Paixão, José António; Silva, Manuela Ramos; Woutersen, Sander
2012-04-07
We have observed large second-order nonlinear optical and vibrational circular dichroism (VCD) responses in a charge-transfer-type L-Histidinium salt. Using X-ray Diffraction, VCD spectroscopy, and time-dependent density functional theory to characterize the compound, we employ a two-level model to explain and quantify the strongly enhanced optical signals. We find that both linear and nonlinear optical responses are greatly enhanced by a single low-lying charge-transfer state.
Recio-Spinoso, Alberto; Fan, Yun-Hui; Ruggero, Mario A.
2010-01-01
Basilar-membrane responses to white Gaussian noise were recorded using laser velocimetry at basal sites of the chinchilla cochlea with characteristic frequencies near 10 kHz and first-order Wiener kernels were computed by cross correlation of the stimuli and the responses. The presence or absence of minimum-phase behavior was explored by fitting the kernels with discrete linear filters with rational transfer functions. Excellent fits to the kernels were obtained with filters with transfer fun...
Hsieh, Chang-Yu; Cao, Jianshu
2018-01-07
We use the "generalized hierarchical equation of motion" proposed in Paper I [C.-Y. Hsieh and J. Cao, J. Chem. Phys. 148, 014103 (2018)] to study decoherence in a system coupled to a spin bath. The present methodology allows a systematic incorporation of higher-order anharmonic effects of the bath in dynamical calculations. We investigate the leading order corrections to the linear response approximations for spin bath models. Two kinds of spin-based environments are considered: (1) a bath of spins discretized from a continuous spectral density and (2) a bath of localized nuclear or electron spins. The main difference resides with how the bath frequency and the system-bath coupling parameters are distributed in an environment. When discretized from a continuous spectral density, the system-bath coupling typically scales as ∼1/NB where NB is the number of bath spins. This scaling suppresses the non-Gaussian characteristics of the spin bath and justifies the linear response approximations in the thermodynamic limit. For the nuclear/electron spin bath models, system-bath couplings are directly deduced from spin-spin interactions and do not necessarily obey the 1/NB scaling. It is not always possible to justify the linear response approximations in this case. Furthermore, if the spin-spin Hamiltonian is highly symmetrical, there exist additional constraints that generate highly non-Markovian and persistent dynamics that is beyond the linear response treatments.
Estimation of non-linear site response in a deep Alpine valley
Roten, D.; Fäh, D.; Bonilla, L. F.; Alvarez-Rubio, S.; Weber, T. M.; Laue, J.
2009-09-01
We simulate non-linear behaviour of soils during strong ground motion in the Rhône valley in southern Switzerland. Previous studies of the site response using weak ground motion, ambient noise and linear 3-D FD simulations suggest that the 2-D structure of the basin will lead to amplification factors of up to 12 in the frequency band between 0.5 and 10 Hz. To estimate the importance of non-linear soil behaviour during strong ground motion in the Rhône valley we simulate the response of a superficial soft layer with a fully non-linear 1-D finite difference code. The non-linear wave propagator is based on an effective stress constitutive soil model capable of predicting pore pressure evolution due to shear. We determine the required dilatancy parameters from laboratory analysis of soil samples using cyclic triaxial tests. In order to include the effect of the strong 2-D structure in our non-linear analysis synthetic seismograms are convolved with the transfer function of the basin and then propagated through a 1-D non-linear layer. We find that reduced amplification due to soil non-linearity can be expected at rock accelerations above 0.5 ms-2, and that de-amplification occurs at ground motion levels of approximately 2 ms-2. Nevertheless, the spectral accelerations simulated for the valley centre are still exceeding the design spectra at about 0.5 Hz for magnitudes above 6.0, which reflects the strong amplification of ground motion by the deep 2-D resonance of the basin. For frequencies above 1 Hz the design spectra are generally in agreement with the strongest simulated accelerations. We evaluate the occurrence of soil failure using the 5 per cent strain criterion as a function of hypocentral distance and magnitude. Results confirm observations of liquefaction reported after the 1855 Mw 6.4 earthquake of Visp, and they suggest that soil liquefaction may occur at distances beyond those predicted by empirical relations in the valley. Near the basin edge, however
Directory of Open Access Journals (Sweden)
Yan Wang
2016-04-01
Full Text Available While many efforts have been devoted to optimizing the power output for a finite-time thermodynamic process, thermodynamic optimization under realistic situations is not necessarily concerned with power alone; rather, it may be of great relevance to optimize generic objective functions that are combinations of power, entropy production, and/or efficiency. One can optimize the objective function for a given model; generally the obtained results are strongly model dependent. However, if the thermodynamic process in question is operated in the linear response regime, then we show in this work that it is possible to adopt a unified approach to optimizing the objective function, thanks to Onsager’s theory of linear irreversible thermodynamics. A dissipation bound is derived, and based on it, the efficiency associated with the optimization problem, which is universal in the linear response regime and irrespective of model details, can be obtained in a unified way. Our results are in good agreement with previous findings. Moreover, we unveil that the ratio between the stopping time of a finite-time process and the optimized duration time plays a pivotal role in determining the corresponding efficiency in the case of linear response.
Linear combination of auditory steady-state responses evoked by co-modulated tones
DEFF Research Database (Denmark)
Guérit, François; Marozeau, Jeremy; Epp, Bastian
2017-01-01
Up to medium intensities and in the 80–100-Hz region, the auditory steady-state response (ASSR) to a multi-tone carrier is commonly considered to be a linear sum of the dipoles from each tone specific ASSR generator. Here, this hypothesis was investigated when a unique modulation frequency is used...... for all carrier components. Listeners were presented with a co-modulated dual-frequency carrier (1 and 4 kHz), from which the modulator starting phase Ui of the 1-kHz component was systematically varied. The results support the hypothesis of a linear superposition of the dipoles originating from different...
DEFF Research Database (Denmark)
Yan, Wei
2015-01-01
We investigate the hydrodynamic theory of metals, offering systematic studies of the linear-response dynamics for an inhomogeneous electron gas. We include the quantum functional terms of the Thomas-Fermi kinetic energy, the von Weizsa¨cker kinetic energy, and the exchange-correlation Coulomb...... energies under the local density approximation. The advantages, limitations, and possible improvements of the hydrodynamic theory are transparently demonstrated. The roles of various parameters in the theory are identified. We anticipate that the hydrodynamic theory can be applied to investigate the linear...
Low voltage RF MEMS variable capacitor with linear C-V response
Elshurafa, Amro M.
2012-07-23
An RF MEMS variable capacitor, fabricated in the PolyMUMPS process and tuned electrostatically, possessing a linear capacitance-voltage response is reported. The measured quality factor of the device was 17 at 1GHz, while the tuning range was 1.2:1 and was achieved at an actuation DC voltage of 8V only. Further, the linear regression coefficient was 0.98. The variable capacitor was created such that it has both vertical and horizontal capacitances present. As the top suspended plate moves towards the bottom fixed plate, the vertical capacitance increases whereas the horizontal capacitance decreases simultaneously such that the sum of the two capacitances yields a linear capacitance-voltage relation. © 2012 The Institution of Engineering and Technology.
Aneesh, R; Khijwania, Sunil K
2011-09-20
The main objective of the present work is to develop an optical fiber relative humidity (RH) sensor having a linear response throughout over the widest possible dynamic range. We report an optical fiber RH sensor based on the evanescent wave absorption spectroscopy that fulfills this objective. The fiber sensor employs a specific nanoparticle (zinc oxide) doped sol-gel nanostructured sensing film of optimum thickness, synthesized over a short length of a centrally decladded straight and uniform optical fiber. A detailed experimental investigation is carried out to analyze the sensor response/characteristics. Fiber sensor response is observed to be linear throughout the dynamic range as wide as 4% to 96% RH. The observed linear sensitivity for the fiber sensor is 0.0012 RH(-1). The average response time of the reported sensor is observed to be as short as 0.06 s during the humidification. In addition, the sensor exhibited a very good degree of reversibility and extremely high reliability as well as repeatability.
Nevozhay, Dmitry; Adams, Rhys M.; Murphy, Kevin F.; Josić, Krešimir; Balázsi, Gábor
2009-01-01
Although several recent studies have focused on gene autoregulation, the effects of negative feedback (NF) on gene expression are not fully understood. Our purpose here was to determine how the strength of NF regulation affects the characteristics of gene expression in yeast cells harboring chromosomally integrated transcriptional cascades that consist of the yEGFP reporter controlled by (i) the constitutively expressed tetracycline repressor TetR or (ii) TetR repressing its own expression. Reporter gene expression in the cascade without feedback showed a steep (sigmoidal) dose–response and a wide, nearly bimodal yEGFP distribution, giving rise to a noise peak at intermediate levels of induction. We developed computational models that reproduced the steep dose–response and the noise peak and predicted that negative autoregulation changes reporter expression from bimodal to unimodal and transforms the dose–response from sigmoidal to linear. Prompted by these predictions, we constructed a “linearizer” circuit by adding TetR autoregulation to our original cascade and observed a massive (7-fold) reduction of noise at intermediate induction and linearization of dose–response before saturation. A simple mathematical argument explained these findings and indicated that linearization is highly robust to parameter variations. These findings have important implications for gene expression control in eukaryotic cells, including the design of synthetic expression systems. PMID:19279212
Response statistics of rotating shaft with non-linear elastic restoring forces by path integration
Gaidai, Oleg; Naess, Arvid; Dimentberg, Michael
2017-07-01
Extreme statistics of random vibrations is studied for a Jeffcott rotor under uniaxial white noise excitation. Restoring force is modelled as elastic non-linear; comparison is done with linearized restoring force to see the force non-linearity effect on the response statistics. While for the linear model analytical solutions and stability conditions are available, it is not generally the case for non-linear system except for some special cases. The statistics of non-linear case is studied by applying path integration (PI) method, which is based on the Markov property of the coupled dynamic system. The Jeffcott rotor response statistics can be obtained by solving the Fokker-Planck (FP) equation of the 4D dynamic system. An efficient implementation of PI algorithm is applied, namely fast Fourier transform (FFT) is used to simulate dynamic system additive noise. The latter allows significantly reduce computational time, compared to the classical PI. Excitation is modelled as Gaussian white noise, however any kind distributed white noise can be implemented with the same PI technique. Also multidirectional Markov noise can be modelled with PI in the same way as unidirectional. PI is accelerated by using Monte Carlo (MC) estimated joint probability density function (PDF) as initial input. Symmetry of dynamic system was utilized to afford higher mesh resolution. Both internal (rotating) and external damping are included in mechanical model of the rotor. The main advantage of using PI rather than MC is that PI offers high accuracy in the probability distribution tail. The latter is of critical importance for e.g. extreme value statistics, system reliability, and first passage probability.
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.
Nguyen, Triet S; Parkhill, John
2015-07-14
We develop a new model to simulate nonradiative relaxation and dephasing by combining real-time Hartree-Fock and density functional theory (DFT) with our recent open-systems theory of electronic dynamics. The approach has some key advantages: it has been systematically derived and properly relaxes noninteracting electrons to a Fermi-Dirac distribution. This paper combines the new dissipation theory with an atomistic, all-electron quantum chemistry code and an atom-centered model of the thermal environment. The environment is represented nonempirically and is dependent on molecular structure in a nonlocal way. A production quality, O(N(3)) closed-shell implementation of our theory applicable to realistic molecular systems is presented, including timing information. This scaling implies that the added cost of our nonadiabatic relaxation model, time-dependent open self-consistent field at second order (OSCF2), is computationally inexpensive, relative to adiabatic propagation of real-time time-dependent Hartree-Fock (TDHF) or time-dependent density functional theory (TDDFT). Details of the implementation and numerical algorithm, including factorization and efficiency, are discussed. We demonstrate that OSCF2 approaches the stationary self-consistent field (SCF) ground state when the gap is large relative to k(b)T. The code is used to calculate linear-response spectra including the effects of bath dynamics. Finally, we show how our theory of finite-temperature relaxation can be used to correct ground-state DFT calculations.
Probing the non-linear transient response of a carbon nanotube mechanical oscillator
Willick, Kyle; Tang, Xiaowu Shirley; Baugh, Jonathan
2017-11-01
Carbon nanotube (CNT) electromechanical resonators have demonstrated unprecedented sensitivities for detecting small masses and forces. The detection speed in a cryogenic setup is usually limited by the CNT contact resistance and parasitic capacitance of cabling. We report the use of a cold heterojunction bipolar transistor amplifying circuit near the device to measure the mechanical amplitude at microsecond timescales. A Coulomb rectification scheme, in which the probe signal is at much lower frequency than the mechanical drive signal, allows investigation of the strongly non-linear regime. The behaviour of transients in both the linear and non-linear regimes is observed and modeled by including Duffing and non-linear damping terms in a harmonic oscillator equation. We show that the non-linear regime can result in faster mechanical response times, on the order of 10 μs for the device and circuit presented, potentially enabling the magnetic moments of single molecules to be measured within their spin relaxation and dephasing timescales.
DEFF Research Database (Denmark)
Cimoli, Bruno; Johansen, Tom Keinicke; Olmos, Juan Jose Vegas
2018-01-01
We report a high performance linear phase low pass filter (LPF) designed for partial response (PR) modulations. For the implementation, we adopted microstrip technology and a variant of the standard stepped‐impedance technique. Defected ground structures (DGS) are used for increasing the characte......We report a high performance linear phase low pass filter (LPF) designed for partial response (PR) modulations. For the implementation, we adopted microstrip technology and a variant of the standard stepped‐impedance technique. Defected ground structures (DGS) are used for increasing...... the characteristic impedance of transmission lines. Experimental results prove that the proposed filter can successfully modulate a non‐return‐to‐zero (NRZ) signal into a five levels PR one....
Linear response to leadership, effective temperature, and decision making in flocks
Pearce, Daniel J. G.; Giomi, Luca
2016-08-01
Large collections of autonomously moving agents, such as animals or micro-organisms, are able to flock coherently in space even in the absence of a central control mechanism. While the direction of the flock resulting from this critical behavior is random, this can be controlled by a small subset of informed individuals acting as leaders of the group. In this article we use the Vicsek model to investigate how flocks respond to leadership and make decisions. Using a combination of numerical simulations and continuous modeling we demonstrate that flocks display a linear response to leadership that can be cast in the framework of the fluctuation-dissipation theorem, identifying an effective temperature reflecting how promptly the flock reacts to the initiative of the leaders. The linear response to leadership also holds in the presence of two groups of informed individuals with competing interests, indicating that the flock's behavioral decision is determined by both the number of leaders and their degree of influence.
DEFF Research Database (Denmark)
Sibani, Paolo
2007-01-01
in a correlated fashion and through irreversible bursts, `quakes', which punctuate reversible and equilibrium-like fluctuations of zero average. The temporal distribution of the quakes is a Poisson distribution with an average growing logarithmically on time, indicating that the quakes are triggered by record...... to capture the time dependencies of the EA simulation results. Finally, we argue that whenever the changes of the linear response function and of its conjugate autocorrelation function follow from the same intermittent events a fluctuation-dissipation-like relation can arise between the two in off......We study the intermittent behavior of the energy decay and the linear magnetic response of a glassy system during isothermal aging after a deep thermal quench, using the Edward-Anderson spin glass model as a paradigmatic example. The large intermittent changes in the two observables occur...
Linear response to leadership, effective temperature, and decision making in flocks.
Pearce, Daniel J G; Giomi, Luca
2016-08-01
Large collections of autonomously moving agents, such as animals or micro-organisms, are able to flock coherently in space even in the absence of a central control mechanism. While the direction of the flock resulting from this critical behavior is random, this can be controlled by a small subset of informed individuals acting as leaders of the group. In this article we use the Vicsek model to investigate how flocks respond to leadership and make decisions. Using a combination of numerical simulations and continuous modeling we demonstrate that flocks display a linear response to leadership that can be cast in the framework of the fluctuation-dissipation theorem, identifying an effective temperature reflecting how promptly the flock reacts to the initiative of the leaders. The linear response to leadership also holds in the presence of two groups of informed individuals with competing interests, indicating that the flock's behavioral decision is determined by both the number of leaders and their degree of influence.
Thermodynamics of the mesoscopic thermoelectric heat engine beyond the linear-response regime.
Yamamoto, Kaoru; Hatano, Naomichi
2015-10-01
Mesoscopic thermoelectric heat engine is much anticipated as a device that allows us to utilize with high efficiency wasted heat inaccessible by conventional heat engines. However, the derivation of the heat current in this engine seems to be either not general or described too briefly, even inappropriately in some cases. In this paper, we give a clear-cut derivation of the heat current of the engine with suitable assumptions beyond the linear-response regime. It resolves the confusion in the definition of the heat current in the linear-response regime. After verifying that we can construct the same formalism as that of the cyclic engine, we find the following two interesting results within the Landauer-Büttiker formalism: the efficiency of the mesoscopic thermoelectric engine reaches the Carnot efficiency if and only if the transmission probability is finite at a specific energy and zero otherwise; the unitarity of the transmission probability guarantees the second law of thermodynamics, invalidating Benenti et al.'s argument in the linear-response regime that one could obtain a finite power with the Carnot efficiency under a broken time-reversal symmetry [Phys. Rev. Lett. 106, 230602 (2011)]. These results demonstrate how quantum mechanics constrains thermodynamics.
Directory of Open Access Journals (Sweden)
Hao Guo
2015-01-01
Full Text Available Recent experimental progress allows for exploring some important physical quantities of ultracold Fermi gases, such as the compressibility, spin susceptibility, viscosity, optical conductivity, and spin diffusivity. Theoretically, these quantities can be evaluated from suitable linear response theories. For BCS superfluid, it has been found that the gauge invariant linear response theories can be fully consistent with some stringent consistency constraints. When the theory is generalized to stronger than BCS regime, one may meet serious difficulties to satisfy the gauge invariance conditions. In this paper, we try to construct density and spin linear response theories which are formally gauge invariant for a Fermi gas undergoing BCS-Bose-Einstein Condensation (BEC crossover, especially below the superfluid transition temperature Tc. We adapt a particular t-matrix approach which is close to the G0G formalism to incorporate noncondensed pairing in the normal state. We explicitly show that the fundamental constraints imposed by the Ward identities and Q-limit Ward identity are indeed satisfied.
Linearization of dose-response curve of the radiochromic film dosimetry system
Energy Technology Data Exchange (ETDEWEB)
Devic, Slobodan; Tomic, Nada; Aldelaijan, Saad; DeBlois, Francois; Seuntjens, Jan; Chan, Maria F.; Lewis, Dave [Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada) and Department of Radiation Oncology, SMBD Jewish General Hospital, McGill University, Montreal, Quebec H3T 1E2 (Canada); Executive Administration for Radiation Protection and Safety Medical Devices Sector, Saudi Food and Drug Authority, Riyadh, Kingdom of Saudi Arabia 13312 (Saudi Arabia); Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada) and Department of Radiation Oncology, SMBD Jewish General Hospital, McGill University, Montreal, Quebec H3T 1E2 (Canada); Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada); Department of Medical Physics, Memorial Sloan-Kettering Cancer Center Basking Ridge, New Jersey 07920 (United States); Ashland Inc., Wayne, New Jersey 07470 (United States)
2012-08-15
Purpose: Despite numerous advantages of radiochromic film dosimeter (high spatial resolution, near tissue equivalence, low energy dependence) to measure a relative dose distribution with film, one needs to first measure an absolute dose (following previously established reference dosimetry protocol) and then convert measured absolute dose values into relative doses. In this work, we present result of our efforts to obtain a functional form that would linearize the inherently nonlinear dose-response curve of the radiochromic film dosimetry system. Methods: Functional form [{zeta}= (-1){center_dot}netOD{sup (2/3)}/ln(netOD)] was derived from calibration curves of various previously established radiochromic film dosimetry systems. In order to test the invariance of the proposed functional form with respect to the film model used we tested it with three different GAFCHROMIC Trade-Mark-Sign film models (EBT, EBT2, and EBT3) irradiated to various doses and scanned on a same scanner. For one of the film models (EBT2), we tested the invariance of the functional form to the scanner model used by scanning irradiated film pieces with three different flatbed scanner models (Epson V700, 1680, and 10000XL). To test our hypothesis that the proposed functional argument linearizes the response of the radiochromic film dosimetry system, verification tests have been performed in clinical applications: percent depth dose measurements, IMRT quality assurance (QA), and brachytherapy QA. Results: Obtained R{sup 2} values indicate that the choice of the functional form of the new argument appropriately linearizes the dose response of the radiochromic film dosimetry system we used. The linear behavior was insensitive to both film model and flatbed scanner model used. Measured PDD values using the green channel response of the GAFCHROMIC Trade-Mark-Sign EBT3 film model are well within {+-}2% window of the local relative dose value when compared to the tabulated Cobalt-60 data. It was also
Linearization of dose-response curve of the radiochromic film dosimetry system.
Devic, Slobodan; Tomic, Nada; Aldelaijan, Saad; Deblois, Francois; Seuntjens, Jan; Chan, Maria F; Lewis, Dave
2012-08-01
Despite numerous advantages of radiochromic film dosimeter (high spatial resolution, near tissue equivalence, low energy dependence) to measure a relative dose distribution with film, one needs to first measure an absolute dose (following previously established reference dosimetry protocol) and then convert measured absolute dose values into relative doses. In this work, we present result of our efforts to obtain a functional form that would linearize the inherently nonlinear dose-response curve of the radiochromic film dosimetry system. Functional form [ζ = (-1)[middle dot]netOD((2∕3))∕ln(netOD)] was derived from calibration curves of various previously established radiochromic film dosimetry systems. In order to test the invariance of the proposed functional form with respect to the film model used we tested it with three different GAFCHROMIC™ film models (EBT, EBT2, and EBT3) irradiated to various doses and scanned on a same scanner. For one of the film models (EBT2), we tested the invariance of the functional form to the scanner model used by scanning irradiated film pieces with three different flatbed scanner models (Epson V700, 1680, and 10000XL). To test our hypothesis that the proposed functional argument linearizes the response of the radiochromic film dosimetry system, verification tests have been performed in clinical applications: percent depth dose measurements, IMRT quality assurance (QA), and brachytherapy QA. Obtained R(2) values indicate that the choice of the functional form of the new argument appropriately linearizes the dose response of the radiochromic film dosimetry system we used. The linear behavior was insensitive to both film model and flatbed scanner model used. Measured PDD values using the green channel response of the GAFCHROMIC™ EBT3 film model are well within ±2% window of the local relative dose value when compared to the tabulated Cobalt-60 data. It was also found that criteria of 3%∕3 mm for an IMRT QA plan and 3%∕2
Non-Markovian linear response theory for quantum open systems and its applications.
Shen, H Z; Li, D X; Yi, X X
2017-01-01
The Kubo formula is an equation that expresses the linear response of an observable due to a time-dependent perturbation. It has been extended from closed systems to open systems in recent years under the Markovian approximation, but is barely explored for open systems in non-Markovian regimes. In this paper, we derive a formula for the linear response of an open system to a time-independent external field. This response formula is available for both Markovian and non-Markovian dynamics depending on parameters in the spectral density of the environment. As an illustration of the theory, the Hall conductance of a two-band system subjected to environments is derived and discussed. With the tight-binding model, we point out the Hall conductance changes from Markovian to non-Markovian dynamics by modulating the spectral density of the environment. Our results suggest a way to the controlling of the system response, which has potential applications for quantum statistical mechanics and condensed matter physics.
Aneesh, R; Khijwania, Sunil K
2012-04-20
An optical fiber humidity sensor employing an in-house scaled TiO2-nanoparticle doped nanostructured thin film as the fiber sensing cladding and evanescent wave absorption is reported. The main objective of the present work is to achieve a throughout-linear sensor response with high sensitivity, possibly over a wide dynamic range using the simplest possible sensor geometry. In order to realize this, first, the nanostructured sensing film is synthesized over a short length of a centrally decladded straight and uniform optical fiber and then a comprehensive experimental investigation is carried out to optimize the design configuration/parameters of the nanostructured sensing film and to achieve the best possible sensor response. Much improved sensitivity of 27.1 mV/%RH is observed for the optimized sensor along with a throughout-linear sensor response over a dynamic range as wide as 24% to 95%RH with an average response time of 0.01 s for humidification and 0.06 s for desiccation. In addition, the sensor exhibits a very good degree of reversibility and repeatability.
Zilletti, Michele; Marker, Arthur; Elliott, Stephen John; Holland, Keith
2017-05-01
In this study model identification of the nonlinear dynamics of a micro-speaker is carried out by purely electrical measurements, avoiding any explicit vibration measurements. It is shown that a dynamic model of the micro-speaker, which takes into account the nonlinear damping characteristic of the device, can be identified by measuring the response between the voltage input and the current flowing into the coil. An analytical formulation of the quasi-linear model of the micro-speaker is first derived and an optimisation method is then used to identify a polynomial function which describes the mechanical damping behaviour of the micro-speaker. The analytical results of the quasi-linear model are compared with numerical results. This study potentially opens up the possibility of efficiently implementing nonlinear echo cancellers.
On the subsystem formulation of linear-response time-dependent DFT.
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.
DEFF Research Database (Denmark)
Zhou, Qiang; Nielsen, Søren R.K.; Qu, Weilian
2010-01-01
Considering the coupling between the in-plane and out-of-plane vibration, the stochastic response of an inclined shallow cable with linear viscous dampers subjected to Gaussian white noise excitation is investigated in this paper. Selecting the static deflection shape due to a concentrated force...... at the dampers location and the first sine term as shape functions, a reduced four-degree-of-freedom system of nonlinear stochastic ordinary differential equations are derived to describe dynamic response of the cable. Since only polynomial-type terms are contained, the fourth-order cumulant-neglect closure...... of several factors, which include excitation level and direction as well as damper size, on the dynamic response of the cable is extensively investigated. It is found that the sum of mean square in-plane and out-of-plane displacement is primarily independent of the load direction when the excitation level...
Compton profiles and band structure calculations of IV-VI layered compounds GeS and GeSe
Rathor, A.; Sharma, V.; Heda, N. L.; Sharma, Y.; Ahuja, B. L.
2008-04-01
First ever isotropic experimental Compton profiles of GeS and GeSe are presented. Moreover, we present Compton profiles, energy bands and density of states (DOS) using Hartree-Fock, density functional and pseudopotential schemes. It is seen that the Hartree-Fock and density functional theories show a reasonable agreement with the experiment. The equal-valence-electron-density profiles show that GeS is more ionic than GeSe. We have also reported energy bands and DOS using full potential linearized augmented plane-wave method.
Thermodynamic bounds and general properties of optimal efficiency and power in linear responses.
Jiang, Jian-Hua
2014-10-01
We study the optimal exergy efficiency and power for thermodynamic systems with an Onsager-type "current-force" relationship describing the linear response to external influences. We derive, in analytic forms, the maximum efficiency and optimal efficiency for maximum power for a thermodynamic machine described by a N×N symmetric Onsager matrix with arbitrary integer N. The figure of merit is expressed in terms of the largest eigenvalue of the "coupling matrix" which is solely determined by the Onsager matrix. Some simple but general relationships between the power and efficiency at the conditions for (i) maximum efficiency and (ii) optimal efficiency for maximum power are obtained. We show how the second law of thermodynamics bounds the optimal efficiency and the Onsager matrix and relate those bounds together. The maximum power theorem (Jacobi's Law) is generalized to all thermodynamic machines with a symmetric Onsager matrix in the linear-response regime. We also discuss systems with an asymmetric Onsager matrix (such as systems under magnetic field) for a particular situation and we show that the reversible limit of efficiency can be reached at finite output power. Cooperative effects are found to improve the figure of merit significantly in systems with multiply cross-correlated responses. Application to example systems demonstrates that the theory is helpful in guiding the search for high performance materials and structures in energy researches.
Baladi, Viviane; Kuna, Tobias; Lucarini, Valerio
2017-03-01
We consider a smooth one-parameter family t\\mapsto ≤ft( {{f}t}:M\\to M\\right) of diffeomorphisms with compact transitive Axiom A attractors {{ Λ }t} , denoting by \\text{d}{ρt} the SRB measure of {{f}t}{{|}{{ Λ t}}} . Our first result is that for any function θ in the Sobolev space Hpr(M) , with 1 and 0 < r < 1/p, the map t\\mapsto {\\int}θ \\text{d}{ρt} is α-Hölder continuous for all α . This applies to θ (x)=h(x) \\Theta ≤ft(g(x)-a\\right) (for all α <1 ) for h and g smooth and \\Theta the Heaviside function, if a is not a critical value of g. Our second result says that for any such function θ (x)=h(x) \\Theta ≤ft(g(x)-a\\right) so that in addition the intersection of ≤ft\\{x|g(x)=a\\right\\} with the support of h is foliated by ‘admissible stable leaves’ of f t , the map t\\mapsto {\\int}θ \\text{d}{ρt} is differentiable. (We provide distributional linear response and fluctuation-dissipation formulas for the derivative.) Obtaining linear response or fractional response for such observables θ is motivated by extreme-value theory.
MCMC Methods for Multi-Response Generalized Linear Mixed Models: The MCMCglmm R Package
Directory of Open Access Journals (Sweden)
Jarrod Had
2010-02-01
Full Text Available Generalized linear mixed models provide a flexible framework for modeling a range of data, although with non-Gaussian response variables the likelihood cannot be obtained in closed form. Markov chain Monte Carlo methods solve this problem by sampling from a series of simpler conditional distributions that can be evaluated. The R package MCMCglmm implements such an algorithm for a range of model fitting problems. More than one response variable can be analyzed simultaneously, and these variables are allowed to follow Gaussian, Poisson, multi(binominal, exponential, zero-inflated and censored distributions. A range of variance structures are permitted for the random effects, including interactions with categorical or continuous variables (i.e., random regression, and more complicated variance structures that arise through shared ancestry, either through a pedigree or through a phylogeny. Missing values are permitted in the response variable(s and data can be known up to some level of measurement error as in meta-analysis. All simu- lation is done in C/ C++ using the CSparse library for sparse linear systems.
Heid, Esther; Moser, Wanda; Schröder, Christian
2017-05-03
The time-dependent fluorescence of a chromophore can be calculated from either nonequilibrium simulations, or, as long as linear response theory holds true, from equilibrium solvent fluctuations in the ground or excited state if the perturbation inflicted by the chromophore is small. The assumption of Gaussian statistics, in contrast, links the nonequilibrium dynamics to solvent fluctuations solely in the excited state, as long as the energy gap distribution is Gaussian throughout the process. The validity of linear response theories on the ground and excited state surface as well as Gaussian statistics is thoroughly tested in this study by calculating the time-dependent Stokes shift of different benzene-like solutes. The effect of the size of change in partial charges of the solute, the multipolar order of charge distribution, the direction of change, as well as the influence of different solvents on the validity of linear response theory is examined by simulating 54 different systems. Calculation of the Gaussian character of the energy distribution in equilibrium, as well as the time-evolution of the peak width in the nonequilibrium simulation sheds light on the validity of Gaussian statistics in a nonstationary regime. We observed that a large intermediate broadening of the width of the energy distribution correlates with a failure of correlation functions to describe the nonequilibrium event. These results are accompanied by analysis of higher order correlation functions, as well as the structure of the solvents water, acetonitrile and methanol around the solute, to yield a comprehensive view, as well as general guidelines, on when and why equilibrium solvent fluctuations can correctly depict solvation dynamics.
Energy Technology Data Exchange (ETDEWEB)
Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Vela, Alberto, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México, D.F. 07360 (Mexico)
2015-12-28
We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.
Lipparini, Filippo; Cappelli, Chiara; Barone, Vincenzo
2012-11-13
A fully polarizable quantum/classical Hamiltonian including SCF (HF or DFT), fluctuating charge, and polarizable continuum regions is introduced and implemented for electronic energies of ground and excited states, using, in the latter case, a linear response formulation. After calibration and validation of the approach, preliminary results are presented for pyrimidine in aqueous solution and for retinal in a rhodopsin mimic. The results are consistent with more tested methodologies and pave the route toward fully consistent yet effective simulations of large systems of technological and/or biological interest in their natural environments.
Universal Coherence-Induced Power Losses of Quantum Heat Engines in Linear Response.
Brandner, Kay; Bauer, Michael; Seifert, Udo
2017-10-27
We identify a universal indicator for the impact of coherence on periodically driven quantum devices by dividing their power output into a classical contribution and one stemming solely from superpositions. Specializing to Lindblad dynamics and small driving amplitudes, we derive general upper bounds on both the coherent and the total power of cyclic heat engines. These constraints imply that, for sufficiently slow driving, coherence inevitably leads to power losses in the linear-response regime. We illustrate our theory by working out the experimentally relevant example of a single-qubit engine.
Comparisons of linear and nonlinear plasma response models for non-axisymmetric perturbations
Energy Technology Data Exchange (ETDEWEB)
Turnbull, A. D.; Ferraro, N. M.; Lao, L. L.; Lanctot, M. J. [General Atomics, P.O. Box 85608, San Diego, California 92186-5608 (United States); Izzo, V. A. [University of California-San Diego, 9500 Gilman Dr., La Jolla, California 92093-0417 (United States); Lazarus, E. A.; Hirshman, S. P. [Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831 (United States); Park, J.-K.; Lazerson, S.; Reiman, A. [Princeton Plasma Physics Laboratory, P.O. Box 451, Princeton, New Jersey 08543-0451 (United States); Cooper, W. A. [Association Euratom-Confederation Suisse, Centre de Recherches en Physique des Plasmas, Ecole Polytechnique Federale de Lausanne, Lausanne (Switzerland); Liu, Y. Q. [Culham Centre for Fusion Energy, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB (United Kingdom); Turco, F. [Columbia University, 116th St and Broadway, New York, New York 10027 (United States)
2013-05-15
With the installation of non-axisymmetric coil systems on major tokamaks for the purpose of studying the prospects of ELM-free operation, understanding the plasma response to the applied fields is a crucial issue. Application of different response models, using standard tools, to DIII-D discharges with applied non-axisymmetric fields from internal coils, is shown to yield qualitatively different results. The plasma response can be treated as an initial value problem, following the system dynamically from an initial unperturbed state, or from a nearby perturbed equilibrium approach, and using both linear and nonlinear models [A. D. Turnbull, Nucl. Fusion 52, 054016 (2012)]. Criteria are discussed under which each of the approaches can yield a valid response. In the DIII-D cases studied, these criteria show a breakdown in the linear theory despite the small 10{sup −3} relative magnitude of the applied magnetic field perturbations in this case. For nonlinear dynamical evolution simulations to reach a saturated nonlinear steady state, appropriate damping mechanisms need to be provided for each normal mode comprising the response. Other issues arise in the technical construction of perturbed flux surfaces from a displacement and from the presence of near nullspace normal modes. For the nearby equilibrium approach, in the absence of a full 3D equilibrium reconstruction with a controlled comparison, constraints relating the 2D system profiles to the final profiles in the 3D system also need to be imposed to assure accessibility. The magnetic helicity profile has been proposed as an appropriate input to a 3D equilibrium calculation and tests of this show the anticipated qualitative behavior.
Multiple linear and principal component regressions for modelling ecotoxicity bioassay response.
Gomes, Ana I; Pires, José C M; Figueiredo, Sónia A; Boaventura, Rui A R
2014-01-01
The ecotoxicological response of the living organisms in an aquatic system depends on the physical, chemical and bacteriological variables, as well as the interactions between them. An important challenge to scientists is to understand the interaction and behaviour of factors involved in a multidimensional process such as the ecotoxicological response. With this aim, multiple linear regression (MLR) and principal component regression were applied to the ecotoxicity bioassay response of Chlorella vulgaris and Vibrio fischeri in water collected at seven sites of Leça river during five monitoring campaigns (February, May, June, August and September of 2006). The river water characterization included the analysis of 22 physicochemical and 3 microbiological parameters. The model that best fitted the data was MLR, which shows: (i) a negative correlation with dissolved organic carbon, zinc and manganese, and a positive one with turbidity and arsenic, regarding C. vulgaris toxic response; (ii) a negative correlation with conductivity and turbidity and a positive one with phosphorus, hardness, iron, mercury, arsenic and faecal coliforms, concerning V. fischeri toxic response. This integrated assessment may allow the evaluation of the effect of future pollution abatement measures over the water quality of Leça River.
Non-linear intensification of Sahel rainfall as a possible dynamic response to future warming
Schewe, Jacob; Levermann, Anders
2017-07-01
Projections of the response of Sahel rainfall to future global warming diverge significantly. Meanwhile, paleoclimatic records suggest that Sahel rainfall is capable of abrupt transitions in response to gradual forcing. Here we present climate modeling evidence for the possibility of an abrupt intensification of Sahel rainfall under future climate change. Analyzing 30 coupled global climate model simulations, we identify seven models where central Sahel rainfall increases by 40 to 300 % over the 21st century, owing to a northward expansion of the West African monsoon domain. Rainfall in these models is non-linearly related to sea surface temperature (SST) in the tropical Atlantic and Mediterranean moisture source regions, intensifying abruptly beyond a certain SST warming level. We argue that this behavior is consistent with a self-amplifying dynamic-thermodynamical feedback, implying that the gradual increase in oceanic moisture availability under warming could trigger a sudden intensification of monsoon rainfall far inland of today's core monsoon region.
Optimizing work output for finite-sized heat reservoirs: Beyond linear response
Wang, Yan
2016-01-01
We uncover an optimization principle for the finite-time heat-work conversion process performed between two finite-sized heat reservoirs in the nonlinear response regime that is characterized by rather generic flux-force relations. We solve the problem of maximizing work output in a given time interval by means of the variational method. Moreover, in the limiting case that the cold reservoir is infinite, we find the corresponding optimized process can be determined by a single quantity, which plays the role similar to that of the Hamiltonian in classical mechanics. Some theoretical implications are discussed consequently, under the generalized tight-coupling condition which applies to both linear and nonlinear response cases. Our results can hopefully help design and control realistic thermodynamical processes.
Non-linear modeling of the plasma response to RMPs in ASDEX Upgrade
Orain, F; Viezzer, E; Dunne, M; Becoulet, M; Cahyna, P; Huijsmans, G T A; Morales, J; Willensdorfer, M; Suttrop, W; Kirk, A; Pamela, S; Strumberger, E; Guenter, S; Lessig, A
2016-01-01
The plasma response to Resonant Magnetic Perturbations (RMPs) in ASDEX Upgrade is modeled with the non-linear resistive MHD code JOREK, using input profiles that match those of the experiments as closely as possible. The RMP configuration for which Edge Localized Modes are best mitigated in experiments is related to the largest edge kink response observed near the X-point in modeling. On the edge resonant surfaces q = m=n, the coupling between the m + 2 kink component and the m resonant component is found to induce the amplification of the resonant magnetic perturbation. The ergodicity and the 3D-displacement near the X-point induced by the resonant ampli?cation can only partly explain the density pumpout observed in experiments.
Taghizadeh, Alireza; Hipolito, F.; Pedersen, T. G.
2017-11-01
We study the effects of a truncated band structure on the linear and nonlinear optical response of crystals using four methods. These are constructed by (i) choosing either the length or velocity gauge for the perturbation and (ii) computing the current density either directly or via the time derivative of the polarization density. In the infinite-band limit, the results of all four methods are identical, but basis truncation breaks their equivalence. In particular, certain response functions vanish identically and unphysical low-frequency divergences are observed for few-band models in the velocity gauge. Using a hexagonal boron nitride (hBN) monolayer as a case study, we analyze the problems associated with all methods and identify the optimal one. Our results show that the length-gauge calculations provide the fastest convergence rates as well as the most accurate spectra for any basis size and, moreover, that low-frequency divergences are eliminated.
DEFF Research Database (Denmark)
Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan
2015-01-01
-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory......, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have...... investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies...
On the Boundary between Nonlinear Jump Phenomenon and Linear Response of Hypoid Gear Dynamics
Directory of Open Access Journals (Sweden)
Jun Wang
2011-01-01
Full Text Available A nonlinear time-varying (NLTV dynamic model of a hypoid gear pair system with time-dependent mesh point, line-of-action vector, mesh stiffness, mesh damping, and backlash nonlinearity is formulated to analyze the transitional phase between nonlinear jump phenomenon and linear response. It is found that the classical jump discontinuity will occur if the dynamic mesh force exceeds the mean value of tooth mesh force. On the other hand, the propensity for the gear response to jump disappears when the dynamic mesh force is lower than the mean mesh force. Furthermore, the dynamic analysis is able to distinguish the specific tooth impact types from analyzing the behaviors of the dynamic mesh force. The proposed theory is general and also applicable to high-speed spur, helical and spiral bevel gears even though those types of gears are not the primary focus of this paper.
DEFF Research Database (Denmark)
List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob
2014-01-01
are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...
Linear-response theory of Coulomb drag in coupled electron systems
DEFF Research Database (Denmark)
Flensberg, Karsten; Hu, Ben Yu-Kuang; Jauho, Antti-Pekka
1995-01-01
We report a fully microscopic theory for the transconductivity, or, equivalently, the momentum transfer rate, of Coulomb coupled electron systems. We use the Kubo linear-response formalism and our main formal result expresses the transconductivity in terms of two fluctuation diagrams, which...... are topologically related but not equivalent to the Aslamazov-Larkin diagrams known from superconductivity. Results reported elsewhere are shown to be special cases of our general expression; specifically, we recover the Boltzmann equation result in the semiclassical clean limit and the memory function results...... for dirty systems with constant impurity scattering rates. Furthermore, we show that for energy-dependent relaxation times, the final result is not expressible in terms of standard density-response functions. Other results include (i) at T = 0, the frequency dependence of the transfer rate is found...
Zhang, Hui; Lu, Naiji; Feng, Changyong; Thurston, Sally W; Xia, Yinglin; Zhu, Liang; Tu, Xin M
2011-09-10
The generalized linear mixed-effects model (GLMM) is a popular paradigm to extend models for cross-sectional data to a longitudinal setting. When applied to modeling binary responses, different software packages and even different procedures within a package may give quite different results. In this report, we describe the statistical approaches that underlie these different procedures and discuss their strengths and weaknesses when applied to fit correlated binary responses. We then illustrate these considerations by applying these procedures implemented in some popular software packages to simulated and real study data. Our simulation results indicate a lack of reliability for most of the procedures considered, which carries significant implications for applying such popular software packages in practice. Copyright © 2011 John Wiley & Sons, Ltd.
Analytical evaluation of Fukui functions and real-space linear response function.
Yang, Weitao; Cohen, Aron J; De Proft, Frank; Geerlings, Paul
2012-04-14
Many useful concepts developed within density functional theory provide much insight for the understanding and prediction of chemical reactivity, one of the main aims in the field of conceptual density functional theory. While approximate evaluations of such concepts exist, the analytical and efficient evaluation is, however, challenging, because such concepts are usually expressed in terms of functional derivatives with respect to the electron density, or partial derivatives with respect to the number of electrons, complicating the connection to the computational variables of the Kohn-Sham one-electron orbitals. Only recently, the analytical expressions for the chemical potential, one of the key concepts, have been derived by Cohen, Mori-Sánchez, and Yang, based on the potential functional theory formalism. In the present work, we obtain the analytical expressions for the real-space linear response function using the coupled perturbed Kohn-Sham and generalized Kohn-Sham equations, and the Fukui functions using the previous analytical expressions for chemical potentials of Cohen, Mori-Sánchez, and Yang. The analytical expressions are exact within the given exchange-correlation functional. They are applicable to all commonly used approximate functionals, such as local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals. The analytical expressions obtained here for Fukui function and linear response functions, along with that for the chemical potential by Cohen, Mori-Sánchez, and Yang, provide the rigorous and efficient evaluation of the key quantities in conceptual density functional theory within the computational framework of the Kohn-Sham and generalized Kohn-Sham approaches. Furthermore, the obtained analytical expressions for Fukui functions, in conjunction with the linearity condition of the ground state energy as a function of the fractional charges, also lead to new local conditions on the exact functionals
Excitation of radial collective modes in a quantum dot: Beyond linear response
Energy Technology Data Exchange (ETDEWEB)
Gudmundsson, Vidar; Hauksson, Sigtryggur; Johnsen, Arni; Reinisch, Gilbert [Science Institute, University of Iceland, Reykjavik (Iceland); Manolescu, Andrei [School of Science and Engineering, Reykjavik University, Reykjavik (Iceland); Besse, Christophe [Institut de Mathematiques de Toulouse UMR 5219, Universite de Toulouse, CNRS UPS IMT (France); Dujardin, Guillaume [Inria Lille Nord-Europe et Laboratoire Paul Painleve UMR CNRS 8524, Villeneuve d' Ascq (France)
2014-07-15
The recent results on the linear breathing mode of the excitation spectrum of a quantum dot obtained by McDonald et. al [Phys. Rev. Lett. 111, 256801 (2013)] are extended to the nonlinear regime. To accomplish this and analyze the results the response of five different models of two interacting electrons in a quantum dot to an external short lived radial excitation that is strong enough to excite the system well beyond the linear response regime is compared. The models considered describe the Coulomb interaction between the electrons in different ways ranging from mean-field approaches to configuration interaction (CI) models, where the two-electron Hamiltonian is diagonalized in a large truncated Fock space. The radially symmetric excitation is selected in order to severely put to test the different approaches to describe the interaction and correlations of an electron system in a nonequilibrium state. As can be expected for the case of only two electrons none of the mean-field models can in full details reproduce the results obtained by the CI model. Nonetheless, some linear and nonlinear characteristics are reproduced reasonably well. All the models show activation of an increasing number of collective modes as the strength of the excitation is increased. By varying slightly the confinement potential of the dot it was observed how sensitive the properties of the excitation spectrum are to the Coulomb interaction and its correlation effects. In order to approach closer the question of nonlinearity one of the mean-field models has been solved directly in a nonlinear fashion without resorting to iterations. (copyright 2014 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Dynamic linear response of the SK spin glass coupled microscopically to a bath
Energy Technology Data Exchange (ETDEWEB)
Plefka, T. [Theoretische Festkoerperphysik, TU Darmstadt, Darmstadt (Germany)]. E-mail: timm@arnold.fkp.physik.tu-darmstadt.de
2002-10-18
The dynamic linear response theory of a general Ising model weakly coupled to a heat bath is derived by employing the quantum statistical theory of Mori, treating the Hamiltonian of the spin bath coupling as a perturbation, and applying the Markovian approximation. Both the dynamic susceptibility and the relaxation function are expressed in terms of the static susceptibility and the static internal field distribution function. For the special case of the SK spin glass, this internal field distribution can be related to the solutions of the TAP equations in the entire temperature region. Application of this new relation and the use of numerical solutions of the modified TAP equations lead, for finite but large systems, to explicit results for the distribution function and for dynamic linear response functions. A detailed discussion is presented which includes finite-size effects. Due to the derived temperature dependence of the Onsager-Casimir coefficients, a frequency-dependent shift of the cusp temperature of the real part of the dynamic susceptibility is found. (author)
Lead-lag relationships between stock and market risk within linear response theory
Borysov, Stanislav; Balatsky, Alexander
2015-03-01
We study historical correlations and lead-lag relationships between individual stock risks (standard deviation of daily stock returns) and market risk (standard deviation of daily returns of a market-representative portfolio) in the US stock market. We consider the cross-correlation functions averaged over stocks, using historical stock prices from the Standard & Poor's 500 index for 1994-2013. The observed historical dynamics suggests that the dependence between the risks was almost linear during the US stock market downturn of 2002 and after the US housing bubble in 2007, remaining at that level until 2013. Moreover, the averaged cross-correlation function often had an asymmetric shape with respect to zero lag in the periods of high correlation. We develop the analysis by the application of the linear response formalism to study underlying causal relations. The calculated response functions suggest the presence of characteristic regimes near financial crashes, when individual stock risks affect market risk and vice versa. This work was supported by VR 621-2012-2983.
Linear-response reflection coefficient of the recorder air-jet amplifier
Price, John C; McKinnon, Daniel D
2015-01-01
In a duct-flute such as the recorder, steady-state oscillations are controlled by only two parameters, the blowing pressure and the frequency of the acoustic resonator. As in most feedback oscillators, the oscillation amplitude is determined by gain-saturation of the amplifier, and cannot be controlled independently of other parameters unless the feedback loop is opened. We attempt to open the loop by replacing the recorder body with a waveguide reflectometer: a section of transmission line with microphones, a signal source, and an absorbing termination. We measure the reflection coefficient of the head versus blowing pressure and acoustic frequency, focusing on the simplest case of linear response where saturation does not occur. Our results depend strongly on whether the mean flow from the air-jet into the transmission line is blocked or not. When it is not blocked, the amplifier displays edge-tone oscillations and linear response measurements are thwarted. When it is blocked, the air-jet is deflected somew...
Long, Yun; Zhang, Yong; Zhang, Xinliang; Xia, Jinsong; Dong, Jianji; Wang, Jian
2017-06-01
We propose and demonstrate an ultracompact bandpass microwave photonic filter (MPF) based on a silicon photonic crystal (PhC) microcavity. Taking the fabricated PhC microcavity as an example, we comprehensively investigate both the linear and nonlinear microwave responses of the MPF based on silicon waveguide devices. Two cases are discussed in the experiment, i.e., the optical carrier wavelength is located on the left or right side of the notch resonant wavelength of the PhC microcavity. The experimental results agree well with the theoretical analyses. For the former case, the central frequency of MPF increases monotonically when fixing the optical carrier wavelength and increasing the optical carrier power. For the latter case, the nonlinear response at a fixed optical carrier wavelength shows a decrease first and then an increase in the central frequency of MPF when increasing the optical carrier power. A jump of the response is observed in the switching process. Moreover, we also observe an interesting bistable microwave response in the experiment under an optical carrier power of around -2.6 dBm in the latter case.
Linear summation in the barn owl's brainstem underlies responses to interaural time differences
Kuokkanen, Paula T.; Ashida, Go; Carr, Catherine E.; Wagner, Hermann
2013-01-01
The neurophonic potential is a synchronized frequency-following extracellular field potential that can be recorded in the nucleus laminaris (NL) in the brainstem of the barn owl. Putative generators of the neurophonic are the afferent axons from the nucleus magnocellularis, synapses onto NL neurons, and spikes of NL neurons. The outputs of NL, i.e., action potentials of NL neurons, are only weakly represented in the neurophonic. Instead, the inputs to NL, i.e., afferent axons and their synaptic potentials, are the predominant origin of the neurophonic (Kuokkanen PT, Wagner H, Ashida G, Carr CE, Kempter R. J Neurophysiol 104: 2274–2290, 2010). Thus in NL the monaural inputs from the two brain sides converge and create a binaural neurophonic. If these monaural inputs contribute independently to the extracellular field, the response to binaural stimulation can be predicted from the sum of the responses to ipsi- and contralateral stimulation. We found that a linear summation model explains the dependence of the responses on interaural time difference as measured experimentally with binaural stimulation. The fit between model predictions and data was excellent, even without taking into account the nonlinear responses of NL coincidence detector neurons, although their firing rate and synchrony strongly depend on the interaural time difference. These results are consistent with the view that the afferent axons and their synaptic potentials in NL are the primary origin of the neurophonic. PMID:23554438
Recio-Spinoso, Alberto; Fan, Yun-Hui; Ruggero, Mario A
2011-05-01
Basilar-membrane responses to white Gaussian noise were recorded using laser velocimetry at basal sites of the chinchilla cochlea with characteristic frequencies near 10 kHz and first-order Wiener kernels were computed by cross correlation of the stimuli and the responses. The presence or absence of minimum-phase behavior was explored by fitting the kernels with discrete linear filters with rational transfer functions. Excellent fits to the kernels were obtained with filters with transfer functions including zeroes located outside the unit circle, implying nonminimum-phase behavior. These filters accurately predicted basilar-membrane responses to other noise stimuli presented at the same level as the stimulus for the kernel computation. Fits with all-pole and other minimum-phase discrete filters were inferior to fits with nonminimum-phase filters. Minimum-phase functions predicted from the amplitude functions of the Wiener kernels by Hilbert transforms were different from the measured phase curves. These results, which suggest that basilar-membrane responses do not have the minimum-phase property, challenge the validity of models of cochlear processing, which incorporate minimum-phase behavior. © 2011 IEEE
Camporesi, Roberto
2016-01-01
We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations of any order based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as…
Oei, MLYM; Segenhout, JM; Wit, HP; Albers, FWJ
In this study, short latency vestibular evoked potentials (VsEPs) were recorded in five guinea pigs in response to alternating linear acceleration pulses with and without acoustic masking. A steel bolt was implanted in the skull and coupled to a shaker. Linear acceleration pulses (n = 400) in
d'Arcy, Richard; Gennari, Arianna; Donno, Roberto; Tirelli, Nicola
2016-12-01
Families of amphiphilic oxidation-responsive polymers (poly(ethylene glycol)-polysulfides) with different architectures (linear, 4, 6, and 8-armed stars and 10, 15, and 20-armed combs) and compositions (variable ethylene sulfide/propylene sulfide ratio) are prepared. In water, all the polymers assemble in spherical micelles, with critical micellar concentrations polymers. Triple-detection gel permeation chromatography (GPC) and asymmetric field flow fractionation (AFFF) with dynamic and static light scattering detection, respectively, show an increasing compaction of the polymeric coil and a strong reduction of the aggregation number with increasing degree of branching. The key finding of this study is that the kinetics of the oxidative response sharply depend on the branching; in particular, it is highlighted that the degree of branching influences the lag time before a response can be observed rather than the speed of the response itself, a phenomenon that is attributed to a branching-dependent solubility of the oxidant in the polysulfide matrix. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
MCP PMT with high time response and linear output current for neutron time-of-flight detectors
Dolotov, A. S.; Konovalov, P. I.; Nurtdinov, R. I.
2016-09-01
A microchannel plate (MCP) photomultiplier tube (PMT) with a subnanosecond time response and a high linear output current has been developed. PMT is designed for detection of weak pulses of radiation in UV-, visible and nearer-IR ranges and can be used in neutron time-of-flight (nTOF) detectors in experiments on laser compression of thermonuclear fuel. The results of measurements of MCP PMT main parameters are presented: photocathode spectral sensitivity, gain, maximum linear output current, and time response.
Cancer risk assessment: Optimizing human health through linear dose-response models.
Calabrese, Edward J; Shamoun, Dima Yazji; Hanekamp, Jaap C
2015-07-01
This paper proposes that generic cancer risk assessments be based on the integration of the Linear Non-Threshold (LNT) and hormetic dose-responses since optimal hormetic beneficial responses are estimated to occur at the dose associated with a 10(-4) risk level based on the use of a LNT model as applied to animal cancer studies. The adoption of the 10(-4) risk estimate provides a theoretical and practical integration of two competing risk assessment models whose predictions cannot be validated in human population studies or with standard chronic animal bioassay data. This model-integration reveals both substantial protection of the population from cancer effects (i.e. functional utility of the LNT model) while offering the possibility of significant reductions in cancer incidence should the hormetic dose-response model predictions be correct. The dose yielding the 10(-4) cancer risk therefore yields the optimized toxicologically based "regulatory sweet spot". Copyright © 2015 Elsevier Ltd. All rights reserved.
Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans
2014-03-11
We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.
Fields of an ultrashort tightly focused radially polarized laser pulse in a linear response plasma
Salamin, Yousef I.
2017-10-01
Analytical expressions for the fields of a radially polarized, ultrashort, and tightly focused laser pulse propagating in a linear-response plasma are derived and discussed. The fields are obtained from solving the inhomogeneous wave equations for the vector and scalar potentials, linked by the Lorenz gauge, in a plasma background. First, the scalar potential is eliminated using the gauge condition, then the vector potential is synthesized from Fourier components of an initial uniform distribution of wavenumbers, and the inverse Fourier transformation is carried out term-by-term in a truncated series (finite sum). The zeroth-order term in, for example, the axial electric field component is shown to model a pulse much better than its widely used paraxial approximation counterpart. Some of the propagation characteristics of the fields are discussed and all fields are shown to have manifested the expected limits for propagation in a vacuum.
Exact asymptotic relations for the effective response of linear viscoelastic heterogeneous media
Gallican, Valentin; Brenner, Renald; Suquet, Pierre
2017-11-01
This article addresses the asymptotic response of viscoelastic heterogeneous media in the frequency domain, at high and low frequencies, for different types of elementary linear viscoelastic constituents. By resorting to stationary principles for complex viscoelasticity and adopting a classification of the viscoelastic behaviours based on the nature of their asymptotic regimes, either elastic or viscous, four exact relations are obtained on the overall viscoelastic complex moduli in each case. Two relations are related to the asymptotic uncoupled heterogeneous problems, while the two remaining ones result from the viscoelastic coupling that manifests itself in the transient regime. These results also provide exact conditions on certain integrals in time of the effective relaxation spectrum. This general setting encompasses the results obtained in preceding studies on mixtures of Maxwell constituents [1,2]. xml:lang="fr"
Intersubband linear and nonlinear optical response of the delta-doped SiGe quantum well
Duque, C. A.; Akimov, V.; Demediuk, R.; Belykh, V.; Tiutiunnyk, A.; Morales, A. L.; Restrepo, R. L.; Mora-Ramos, M. E.; Fomina, O.; Tulupenko, V.
2015-11-01
The degree of ionization, controlled by external fields, of delta-doped layers inside the quantum wells can affect their energy structure, therefore delta-doped QWs can be used to engineer different kinds of tunable THz optical devices on intersubband transitions. Here it is calculated and analyzed the linear and nonlinear (Kerr-type) optical response, including absorption coefficient and refractive index change of 20 nm-wide Si0.8Ge0.2/Si/Si0.8Ge0.2 QW structures n-delta-doped either at the center or at the edge of the well under different temperatures. The conduction subband energy structure was found self-consistently, including the calculation of the impurity binding energy. Our results show that the degree of ionization of the impurity layer as well as the heterostructure symmetry has a strong influence on optical properties of the structures in THz region.
Linear-response theory for Mukherjee's multireference coupled-cluster method: excitation energies.
Jagau, Thomas-C; Gauss, Jürgen
2012-07-28
The recently presented linear-response function for Mukherjee's multireference coupled-cluster method (Mk-MRCC) [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044115 (2012)] is employed to determine vertical excitation energies within the singles and doubles approximation (Mk-MRCCSD-LR) for ozone as well as for o-benzyne, m-benzyne, and p-benzyne, which display increasing multireference character in their ground states. In order to assess the impact of a multireference ground-state wavefunction on excitation energies, we compare all our results to those obtained at the single-reference coupled-cluster level of theory within the singles and doubles as well as within the singles, doubles, and triples approximation. Special attention is paid to the artificial splitting of certain excited states which arises from the redundancy intrinsic to Mk-MRCC theory and hinders the straightforward application of the Mk-MRCC-LR method.
Li, Gang; Han, Danhong; Yang, Fan; Wang, Zhenhai; Pi, Yudan; Wang, Wei; Xu, Shengyong
2017-05-01
Based on the width dependence of thermopower, cascaded single-metal thermocouples were demonstrated in this report. The cascaded thermocouples were made from 100 nm thick Ni films with a 100 μm wide stripe and a 5 μm narrow stripe. The experiment results showed a linearly enhanced response of thermopower. The 64-cascaded thermocouple achieved an equivalent Seebeck coefficient of up to 55.69 μV/K, which is higher than that of a commercial type-K thermocouple (39.6 μV/K). The single-metal thermocouples were also fabricated on flexible substrates. With the simple fabrication process and remarkable temperature sensing ability, the cascaded single-metal thermocouples may find promising applications in temperature measurement of modern flexible electronic products and wearable devices.
Vasta, M.; Roberts, J. B.
1998-06-01
Methods for using fourth order spectral quantities to estimate the unknown parameters in non-linear, randomly excited dynamic systems are developed. Attention is focused on the case where only the response is measurable and the excitation is unmeasurable and known only in terms of a stochastic process model. The approach is illustrated through application to a non-linear oscillator with both non-linear damping and stiffness and with excitation modelled as a stationary Gaussian white noise process. The methods have applications in studies of the response of structures to random environmental loads, such as wind and ocean wave forces.
Exciton Absorption Spectra by Linear Response Methods:Application to Conjugated Polymers
Energy Technology Data Exchange (ETDEWEB)
Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.; Kelley, Matthew S.; Chen, Lin X.; Schatz, George C.; Ratner, Mark A.
2017-01-01
The theoretical description of the timeevolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to the excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further evelopments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.
Linear frequency tuning in an LC-resonant system using a C-V response controllable MEMS varactor
Han, Chang-Hoon; Yoon, Yong-Hoon; Ko, Seung-Deok; Seo, Min-Ho; Yoon, Jun-Bo
2017-12-01
This paper proposes a device level solution to achieve linear frequency tuning with respect to a tuning voltage ( V tune ) sweep in an inductor ( L)-capacitor ( C) resonant system. Since the linearity of the resonant frequency vs. tuning voltage ( f- V) relationship in an LC-resonant system is closely related to the C- V response characteristic of the varactor, we propose a C- V response tunable varactor to realize the linear frequency tuning. The proposed varactor was fabricated using microelectromechanical system (MEMS) surface micromachining. The fabricated MEMS varactor has the ability to dynamically change the C- V response characteristic according to a curve control voltage ( V curve- control ). When V curve- control was increased from zero to 9 V, the C- V response curve was changed from a linear to a concave form (i.e., the capacitance decreased quickly in the low tuning voltage region and slowly in the high tuning voltage region). This change in the C- V response characteristic resulted in a change in the f- V relationship, and we successfully demonstrated almost perfectly linear frequency tuning in the LC-resonant system, with a linearity factor of 99.95%.
Georgiţă, Cristina; Albu, Florin; David, Victor; Medvedovici, Andrei; Monciu, Crina Maria
2012-02-01
Calibration data of LC-MS/MS rarely fit the pure least square regression model, especially for large concentration intervals. The response function of the MS instrument is corrected by weighted regression models or logarithms. The choice of a response linearization method is based on results produced through back-interpolation of experimental data and/or evaluation of correlation coefficients. Two bioequivalence studies carried out for pharmaceutical formulations containing metformin gave us the opportunity to appreciate the impact of the MS response linearization method (logarithm and 1/x weighted linear regression) on method quality characteristics. The sample preparation was based on protein precipitation with acetonitrile. Chromatographic separation was achieved on a Zorbax CN column (mobile phase acetonitrile and aqueous 10 m m ammonium acetate solution, pH 3.5). Tandem MS detection was performed on a triple quadrupole spectrometer equipped with an electrospray source, operated under positive-ion mode. The method was validated and used for evaluation of the bioequivalence of formulations containing 500 and 1000 mg metformin. The 500 mg metformin study used logarithms for linearization of the detector response, while the 1000 mg metformin study was based on 1/x linear weighted regression. Data resulting from validations and studies completion were compared with evaluate the impact of the response linearization on the method quality characteristics. Copyright © 2011 John Wiley & Sons, Ltd.
Kersten, Paula; White, Peter J; Tennant, Alan
2014-01-01
Pain visual analogue scales (VAS) are commonly used in clinical trials and are often treated as an interval level scale without evidence that this is appropriate. This paper examines the internal construct validity and responsiveness of the pain VAS using Rasch analysis. Patients (n = 221, mean age 67, 58% female) with chronic stable joint pain (hip 40% or knee 60%) of mechanical origin waiting for joint replacement were included. Pain was scored on seven daily VASs. Rasch analysis was used to examine fit to the Rasch model. Responsiveness (Standardized Response Means, SRM) was examined on the raw ordinal data and the interval data generated from the Rasch analysis. Baseline pain VAS scores fitted the Rasch model, although 15 aberrant cases impacted on unidimensionality. There was some local dependency between items but this did not significantly affect the person estimates of pain. Daily pain (item difficulty) was stable, suggesting that single measures can be used. Overall, the SRMs derived from ordinal data overestimated the true responsiveness by 59%. Changes over time at the lower and higher end of the scale were represented by large jumps in interval equivalent data points; in the middle of the scale the reverse was seen. The pain VAS is a valid tool for measuring pain at one point in time. However, the pain VAS does not behave linearly and SRMs vary along the trait of pain. Consequently, Minimum Clinically Important Differences using raw data, or change scores in general, are invalid as these will either under- or overestimate true change; raw pain VAS data should not be used as a primary outcome measure or to inform parametric-based Randomised Controlled Trial power calculations in research studies; and Rasch analysis should be used to convert ordinal data to interval data prior to data interpretation.
Kersten, Paula; White, Peter J.; Tennant, Alan
2014-01-01
Objectives Pain visual analogue scales (VAS) are commonly used in clinical trials and are often treated as an interval level scale without evidence that this is appropriate. This paper examines the internal construct validity and responsiveness of the pain VAS using Rasch analysis. Methods Patients (n = 221, mean age 67, 58% female) with chronic stable joint pain (hip 40% or knee 60%) of mechanical origin waiting for joint replacement were included. Pain was scored on seven daily VASs. Rasch analysis was used to examine fit to the Rasch model. Responsiveness (Standardized Response Means, SRM) was examined on the raw ordinal data and the interval data generated from the Rasch analysis. Results Baseline pain VAS scores fitted the Rasch model, although 15 aberrant cases impacted on unidimensionality. There was some local dependency between items but this did not significantly affect the person estimates of pain. Daily pain (item difficulty) was stable, suggesting that single measures can be used. Overall, the SRMs derived from ordinal data overestimated the true responsiveness by 59%. Changes over time at the lower and higher end of the scale were represented by large jumps in interval equivalent data points; in the middle of the scale the reverse was seen. Conclusions The pain VAS is a valid tool for measuring pain at one point in time. However, the pain VAS does not behave linearly and SRMs vary along the trait of pain. Consequently, Minimum Clinically Important Differences using raw data, or change scores in general, are invalid as these will either under- or overestimate true change; raw pain VAS data should not be used as a primary outcome measure or to inform parametric-based Randomised Controlled Trial power calculations in research studies; and Rasch analysis should be used to convert ordinal data to interval data prior to data interpretation. PMID:24921952
Directory of Open Access Journals (Sweden)
Paula Kersten
Full Text Available OBJECTIVES: Pain visual analogue scales (VAS are commonly used in clinical trials and are often treated as an interval level scale without evidence that this is appropriate. This paper examines the internal construct validity and responsiveness of the pain VAS using Rasch analysis. METHODS: Patients (n = 221, mean age 67, 58% female with chronic stable joint pain (hip 40% or knee 60% of mechanical origin waiting for joint replacement were included. Pain was scored on seven daily VASs. Rasch analysis was used to examine fit to the Rasch model. Responsiveness (Standardized Response Means, SRM was examined on the raw ordinal data and the interval data generated from the Rasch analysis. RESULTS: Baseline pain VAS scores fitted the Rasch model, although 15 aberrant cases impacted on unidimensionality. There was some local dependency between items but this did not significantly affect the person estimates of pain. Daily pain (item difficulty was stable, suggesting that single measures can be used. Overall, the SRMs derived from ordinal data overestimated the true responsiveness by 59%. Changes over time at the lower and higher end of the scale were represented by large jumps in interval equivalent data points; in the middle of the scale the reverse was seen. CONCLUSIONS: The pain VAS is a valid tool for measuring pain at one point in time. However, the pain VAS does not behave linearly and SRMs vary along the trait of pain. Consequently, Minimum Clinically Important Differences using raw data, or change scores in general, are invalid as these will either under- or overestimate true change; raw pain VAS data should not be used as a primary outcome measure or to inform parametric-based Randomised Controlled Trial power calculations in research studies; and Rasch analysis should be used to convert ordinal data to interval data prior to data interpretation.
Energy Technology Data Exchange (ETDEWEB)
Fox, Christopher; Simon, Tom; Simon, Bill; Dempsey, James F.; Kahler, Darren; Palta, Jatinder R.; Liu Chihray; Yan Guanghua [Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 and Department of Radiation Oncology, University of Florida, P.O. Box 100385, Gainesville, Florida 32610-0385 (United States); NRE, 202 Nuclear Science Building, University of Florida, P.O. Box 118300, Gainesville, Florida 32611-8300 and Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 (United States); Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 (United States); ViewRay Inc., 2 Thermo Fisher Way, Oakwood Village, Ohio 44146 (United States); Department of Radiation Oncology, University of Florida, P.O. Box 100385, Gainesville, Florida 32610-0385 (United States)
2010-02-15
Purpose: Accurate modeling of beam profiles is important for precise treatment planning dosimetry. Calculated beam profiles need to precisely replicate profiles measured during machine commissioning. Finite detector size introduces perturbations into the measured profiles, which, in turn, impact the resulting modeled profiles. The authors investigate a method for extracting the unperturbed beam profiles from those measured during linear accelerator commissioning. Methods: In-plane and cross-plane data were collected for an Elekta Synergy linac at 6 MV using ionization chambers of volume 0.01, 0.04, 0.13, and 0.65 cm{sup 3} and a diode of surface area 0.64 mm{sup 2}. The detectors were orientated with the stem perpendicular to the beam and pointing away from the gantry. Profiles were measured for a 10x10 cm{sup 2} field at depths ranging from 0.8 to 25.0 cm and SSDs from 90 to 110 cm. Shaping parameters of a Gaussian response function were obtained relative to the Edge detector. The Gaussian function was deconvolved from the measured ionization chamber data. The Edge detector profile was taken as an approximation to the true profile, to which deconvolved data were compared. Data were also collected with CC13 and Edge detectors for additional fields and energies on an Elekta Synergy, Varian Trilogy, and Siemens Oncor linear accelerator and response functions obtained. Response functions were compared as a function of depth, SSD, and detector scan direction. Variations in the shaping parameter were introduced and the effect on the resulting deconvolution profiles assessed. Results: Up to 10% setup dependence in the Gaussian shaping parameter occurred, for each detector for a particular plane. This translated to less than a {+-}0.7 mm variation in the 80%-20% penumbral width. For large volume ionization chambers such as the FC65 Farmer type, where the cavity length to diameter ratio is far from 1, the scan direction produced up to a 40% difference in the shaping
Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory
Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim
2016-01-01
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.
Moradi Kurdestany, Jamshid
Motivated by the current interest in the understanding of the Mott insulators away from half filling, observed in many perovskite oxides, we study the Mott metal-insulator transition in the doped Hubbard-Holstein model using the Hatree-Fock and slave-Boson approaches. The model contains both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away from half-filling, a mixed phase of metallic and insulating regions occur.As the dopant concentration is increased, the metallic part progressively grows in volume, until it exceeds the percolation threshold, leading to percolative conduction. This happens above a critical dopant concentration, which, depending on the strength of the electron-lattice interaction, can be a significant fraction of unity. This means that the material could be insulating even for a substantial amount of doping, in contrast with the Nagaoka theorem, where a single hole destroys the insulating behavior of the half-filled Hubbard model. Our theory provides a framework for the understanding of the density-driven MIT observed in many complex oxides.
Energy Technology Data Exchange (ETDEWEB)
Chen, Shentan; Raugei, Simone; Rousseau, Roger J.; Dupuis, Michel; Bullock, R. Morris
2010-12-09
A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H2 oxidation and evolution is reported. For these catalysts, H2 bond breaking or formation involve di-hydrogen, di-hydride, hydride-proton, and di-proton complexes. The key elementary steps have heterolytic character. In the context of Density Functional Theory (DFT) we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wavefunction theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions (CCSD and CCSD(T)). Our findings suggest that DFT results based on Perdew functionals are in semi-quantitative agreement with the CCSD(T) results, with deviations of a few kcal/mol only. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD[T]. Surprisingly the MP2 results are found to be extremely poor, a finding that we attribute to the limited treatment in MP2 theory of dynamic electron correlation effects in Ni(0) oxidation state. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.
Klapacz, Joanna; Pottenger, Lynn H.; Engelward, Bevin P.; Heinen, Christopher D.; Johnson, George E.; Clewell, Rebecca A.; Carmichael, Paul L.; Adeleye, Yeyejide; Andersen, Melvin E.
2016-01-01
From a risk assessment perspective, DNA-reactive agents are conventionally assumed to have genotoxic risks at all exposure levels, thus applying a linear extrapolation for low-dose responses. New approaches discussed here, including more diverse and sensitive methods for assessing DNA damage and DNA repair, strongly support the existence of measurable regions where genotoxic responses with increasing doses are insignificant relative to control. Model monofunctional alkylating agents have in vitro and in vivo datasets amenable to determination of points of departure (PoDs) for genotoxic effects. A session at the 2013 Society of Toxicology meeting provided an opportunity to survey the progress in understanding the biological basis of empirically-observed PoDs for DNA alkylating agents. Together with the literature published since, this review discusses cellular pathways activated by endogenous and exogenous alkylation DNA damage. Cells have evolved conserved processes that monitor and counteract a spontaneous steady-state level of DNA damage. The ubiquitous network of DNA repair pathways serves as the first line of defense for clearing of the DNA damage and preventing mutation. Other biological pathways discussed here that are activated by genotoxic stress include post-translational activation of cell cycle networks and transcriptional networks for apoptosis/cell death. The interactions of various DNA repair and DNA damage response pathways provide biological bases for the observed PoD behaviors seen with genotoxic compounds. Thus, after formation of DNA adducts, the activation of cellular pathways can lead to the avoidance a mutagenic outcome. The understanding of the cellular mechanisms acting within the low-dose region will serve to better characterize risks from exposures to DNA-reactive agents at environmentally-relevant concentrations. PMID:27036068
Quantum Kramers model: Corrections to the linear response theory for continuous bath spectrum.
Rips, Ilya
2017-01-01
Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990)PLRAAN1050-294710.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988)PRLTAO0031-900710.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ/ω_{b}theory result is associated with the "work function" and leads to reduction of the average energy loss and its dispersion. This reduction increases with the increasing dissipation strength (up to ∼10%) within the range of validity of the approach. We have also calculated
Tao, Jianmin; Perdew, John P.; Almeida, Luís Miguel; Fiolhais, Carlos; Kümmel, Stephan
2008-06-01
Jellium, a simple model of metals, is a standard testing ground for density functionals both for bulk and for surface properties. Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical metageneralized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD) approximation for spin-unpolarized jellium. In this study, work functions and surface energies of a jellium metal in the presence of “internal” and external magnetic fields are calculated with LSD, Perdew-Burke-Ernzerhof (PBE) GGA, and TPSS meta-GGA and its predecessor, the nearly nonempirical Perdew-Kurth-Zupan-Blaha meta-GGA, using self-consistent LSD orbitals and densities. The results show that (i) For normal bulk densities, the surface correlation energy is the same in TPSS as in PBE, as it should be since TPSS strives to represent a self-correlation correction to PBE; (ii) Normal surface density profiles can be scaled uniformly to the low-density or strong-interaction limit, and TPSS provides an estimate for that limit that is consistent with (but probably more accurate than) other estimates; (iii) For both normal and low densities, TPSS provides the same description of surface magnetism as PBE, suggesting that these approximations may be generally equivalent for magnetism. The energies of jellium spheres with up to 106 electrons are calculated using density functionals and compared to those obtained with diffusion quantum Monte Carlo data, including our estimate for the fixed-node correction. Typically, while PBE energies are too low for spheres with more than about two electrons, LSD and TPSS are accurate there. We confirm that curvature energies are lower in PBE and TPSS than in LSD. Finally, we calculate the linear response of bulk jellium using these density functionals and find that not only LSD but also PBE GGA and TPSS meta-GGA yield a linear response in good agreement with that of the
Energy Technology Data Exchange (ETDEWEB)
Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao
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.
Kim, Dae-Hyeong; Song, Jizhou; Choi, Won Mook; Kim, Hoon-Sik; Kim, Rak-Hwan; Liu, Zhuangjian; Huang, Yonggang Y.; Hwang, Keh-Chih; Zhang, Yong-wei; Rogers, John A.
2008-01-01
Electronic systems that offer elastic mechanical responses to high-strain deformations are of growing interest because of their ability to enable new biomedical devices and other applications whose requirements are impossible to satisfy with conventional wafer-based technologies or even with those that offer simple bendability. This article introduces materials and mechanical design strategies for classes of electronic circuits that offer extremely high stretchability, enabling them to accommodate even demanding configurations such as corkscrew twists with tight pitch (e.g., 90° in ≈1 cm) and linear stretching to “rubber-band” levels of strain (e.g., up to ≈140%). The use of single crystalline silicon nanomaterials for the semiconductor provides performance in stretchable complementary metal-oxide-semiconductor (CMOS) integrated circuits approaching that of conventional devices with comparable feature sizes formed on silicon wafers. Comprehensive theoretical studies of the mechanics reveal the way in which the structural designs enable these extreme mechanical properties without fracturing the intrinsically brittle active materials or even inducing significant changes in their electrical properties. The results, as demonstrated through electrical measurements of arrays of transistors, CMOS inverters, ring oscillators, and differential amplifiers, suggest a valuable route to high-performance stretchable electronics. PMID:19015528
Fu, Henry C.; Jabbarzadeh, Mehdi; Meshkati, Farshad
2015-04-01
Recently, there has been much progress in creating microswimmers or microrobots capable of controlled propulsion in fluidic environments. These microswimmers have numerous possible applications in biomedicine, microfabrication, and sensing. One type of effective microrobot consists of rigid magnetic helical microswimmers that are propelled when rotated at a range of frequencies by an external rotating magnetic field. Here we focus on investigating which magnetic dipoles and helical geometries optimally lead to linear velocity-frequency response, which may be desirable for the precise control and positioning of microswimmers. We identify a class of optimal magnetic field moments. We connect our results to the wobbling behavior previously observed and studied in helical microswimmers. In contrast to previous studies, we find that when the full helical geometry is taken into account, wobble-free motion is not possible for magnetic fields rotating in a plane. Our results compare well quantitatively to previously reported experiments, validating the theoretical analysis method. Finally, in the context of our optimal moments, we identify helical geometries for minimization of wobbling and maximization of swimming velocities.
Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao
2017-12-01
We present two efficient iterative algorithms for solving the linear response eigenvalue 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 an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, 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. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.
Adding salt to a surfactant solution: Linear rheological response of the resulting morphologies
Energy Technology Data Exchange (ETDEWEB)
Gaudino, Danila; Pasquino, Rossana, E-mail: r.pasquino@unina.it; Grizzuti, Nino [DICMaPI, Università degli Studi di Napoli Federico II, P.le Tecchio 80, 80125 Napoli (Italy)
2015-11-15
The micellar system composed of Cetylpyridinium Chloride-Sodium Salicylate (CPyCl-NaSal) in brine aqueous solutions has been studied by systematically changing the salt concentration, in order to investigate the rheology of the arising morphologies. In particular, the zero-shear viscosity and the linear viscoelastic response have been measured as a function of the NaSal concentration (with [CPyCl] = 100 mM). The Newtonian viscosity shows a nonmonotonic dependence upon concentration, passing through a maximum at NaSal/CPyCl ≈ 0.6, and eventually dropping at higher salt concentrations. The progressive addition of salt determines first a transition from a Newtonian to a purely Maxwell-like behavior as the length of the micelles significantly increases. Beyond the peak viscosity, the viscoelastic data show two distinct features. On the one hand, the main relaxation time of the system strongly decreases, while the plateau modulus remains essentially constant. Calculations based on the rheological data show that, as the binding salt concentration increases, there is a decrease in micelles breaking rate and a decrease in their average length. On the other hand, in the same concentration region, a low-frequency elastic plateau is measured. Such a plateau is considered as the signature of a tenuous, but persistent branched network, whose existence is confirmed by cryo-transmission electron microscopy images.
Optimization of non-linear mass damper parameters for transient response
DEFF Research Database (Denmark)
Jensen, Jakob Søndergaard; Lazarov, Boyan Stefanov
2008-01-01
We optimize the parameters of multiple non-linear mass dampers based on numerical simulation of transient wave propagation through a linear mass-spring carrier structure. Topology optimization is used to obtain optimized distributions of damper mass ratio, natural frequency, damping ratio...... and nonlinear stiffness coefficient. Large improvements in performance is obtained with optimized parameters and it is shown that nonlinearmass dampers can bemore effective for wave attenuation than linear mass dampers....
Camporesi, Roberto
2016-01-01
This book presents a method for solving linear ordinary differential equations based on the factorization of the differential operator. The approach for the case of constant coefficients is elementary, and only requires a basic knowledge of calculus and linear algebra. In particular, the book avoids the use of distribution theory, as well as the other more advanced approaches: Laplace transform, linear systems, the general theory of linear equations with variable coefficients and variation of parameters. The case of variable coefficients is addressed using Mammana’s result for the factorization of a real linear ordinary differential operator into a product of first-order (complex) factors, as well as a recent generalization of this result to the case of complex-valued coefficients.
DEFF Research Database (Denmark)
Dich, Nadya; Doan, Stacey N; Kivimäki, Mika
2014-01-01
response to major life events and allostatic load, a multisystem indicator of physiological dysregulation. Study sample was 6764 British civil service workers from the Whitehall II cohort. Negative emotional response was assessed by self-report at baseline. Allostatic load was calculated using...... cardiovascular, metabolic and immune function biomarkers at three clinical follow-up examinations. A non-linear association between negative emotional response and allostatic load was observed: being at either extreme end of the distribution of negative emotional response increased the risk of physiological...
Anastasopoulos, D; Gianna, C C; Bronstein, A M; Gresty, M A
1996-08-01
The possibility of synergistic interaction between the canal and otolith components of the horizontal vestibulo-ocular reflex (VOR) was evaluated in human subjects by subtracting the response to pure angular rotation (AVOR) from the response to combined angular and translational motion (ALVOR) and comparing this difference with the VOR to isolated linear motion (LVOR). Assessments were made with target fixation at 60 cm and in darkness. Linear stimuli were acceleration steps attaining 0.25 g in less than 80 ms. To elicit responses to combined translational and angular head movements, the subjects were seated on a Barany chair with the head displaced forwards 40 cm from the axis of rotation. The chair was accelerated at approximately 300 deg/s2 to 127 deg/s peak angular velocity, the tangential acceleration of the head being comparable with that of isolated translation. Estimates of the contribution of smooth pursuit to responses in the light were made from comparisons of isolated pursuit of similar target trajectories. In the dark the slow phase eye movements evoked by combined canal-otolith stimuli were higher in magnitude by approximately a third than the sum of those produced by translation and rotation alone. In the light, the relative target displacement during isolated linear motion was similar to the difference in relative target displacements during eccentric and centred rotation. However, the gain of the translational component of compensatory eye movement during combined translational and angular motion was approximately unity, in contrast to the gain of the response to isolated linear motion, which was approximately a half. Pursuit performance was always poorer than target following during self-motion. The LVOR responses in the light were greater than the sum of the LVOR responses in the dark with pursuit eye movements. We conclude that, in response to transient motion, there is a synergistic enhancement of the translational VOR with concurrent canal
DEFF Research Database (Denmark)
Malin, Steven K; Solomon, Thomas; Blaszczak, Alecia
2013-01-01
While some studies suggest that a linear dose-response relationship exists between exercise and insulin sensitivity, the exercise dose required to enhance pancreatic beta-cell function is unknown. Thirty-five older, obese adults with prediabetes underwent a progressive 12-week supervised exercise...
Champagne, Benoît; Bulat, Felipe A.; Yang, Weitao; Bonness, Sean; Kirtman, Bernard
2006-11-01
The static polarizability and second hyperpolarizability of increasingly large polydiacetylene and polybutatriene (PBT) chains have been evaluated using the optimized effective potential for exact exchange (OEP-EXX) method developed by Yang and Wu [Phys. Rev. Lett. 89, 143002 (2002)], where the unknown part of the effective potential is expressed as a linear combination of Gaussian functions. Various conventional atomic orbital basis sets were employed for the exchange potential (X basis) as well as for the Kohn-Sham orbitals [molecular orbital (MO) basis]. Our results were compared to coupled-perturbed Hartree-Fock (CPHF) calculations and to ab initio correlated values obtained at various levels of approximation. It turns out that (a) small conventional basis sets are, in general, unsatisfactory for the X basis; (b) the performance of a given X basis depends on the MO basis and is generally improved when using a larger MO basis; (c) these effects are exaggerated for the second hyperpolarizability compared to the polarizability; (d) except for the second hyperpolarizability of PBT chains, using 6-311++G** for the X basis gives reasonable agreement with the CPHF results for all MO basis sets; (e) our results suggest that in the limit of a complete X basis the OEP-EXX values may approach the CPHF data; and (f) in general, the quality of a given conventional X basis degrades with the length of the oligomer, which correlates with the fact that the number of X basis functions becomes a smaller fraction of the number required to reproduce exactly the finite-basis-set Hartree-Fock energies. Linear and especially nonlinear electric field responses constitute a very stringent test for assessing the quality of functionals and potentials; appropriately tailored basis sets are needed to describe the latter. Finally, this study further highlights the importance of electron correlation effects on linear and nonlinear responses, for which correlated functionals with OEP are
Phonon induced optical gain in a current carrying two-level quantum dot
Energy Technology Data Exchange (ETDEWEB)
Eskandari-asl, Amir, E-mail: amir.eskandari.asl@gmail.com [Department of Physics, Shahid Beheshti University, G.C. Evin, Tehran 1983963113 (Iran, Islamic Republic of); School of Nano Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box: 19395-5531, Tehran, Iran (Iran, Islamic Republic of)
2017-05-15
In this work we consider a current carrying two level quantum dot (QD) that is coupled to a single mode phonon bath. Using self-consistent Hartree-Fock approximation, we obtain the I-V curve of QD. By considering the linear response of our system to an incoming classical light, we see that depending on the parametric regime, the system could have weak or strong light absorption or may even show lasing. This lasing occurs at high enough bias voltages and is explained by a population inversion considering side bands, while the total electron population in the higher level is less than the lower one. The frequency at which we have the most significant lasing depends on the level spacing and phonon frequency and not on the electron-phonon coupling strength.
Study of frequency- and temperature-dependent electrical transport in heavy fermion systems
Baral, P. C.
2017-05-01
This paper focuses on the frequency- and temperature-dependent electrical transport properties of heavy fermion (HF) systems. For this, Kondo lattice model (KLM) with Coulomb correlation between f-f electrons at the same site is considered. The Hamiltonian is treated in mean-field approximation (MFA) for the Kondo hybridization and Heisenberg-type interaction to get mean-field Hamiltonian and it is written after the Fourier transformation. The Hartree-Fock-type approximation is considered for the Coulomb repulsion between f-f electrons, the perturbed part of the Hamiltonian. The two Green’s functions for the conduction and f-electrons are calculated to define the self-energy. Then the frequency- and temperature-dependent optical conductivity and resistivity are calculated by using the Kubo’s formula within the linear dynamical response approach. They are studied by varying the model parameters. The anomalies and results obtained are compared with experimental data.
DEFF Research Database (Denmark)
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.
2013-01-01
The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework...... of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...... better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found...
Hu, L; Zhang, Z G; Mouraux, A; Iannetti, G D
2015-05-01
Transient sensory, motor or cognitive event elicit not only phase-locked event-related potentials (ERPs) in the ongoing electroencephalogram (EEG), but also induce non-phase-locked modulations of ongoing EEG oscillations. These modulations can be detected when single-trial waveforms are analysed in the time-frequency domain, and consist in stimulus-induced decreases (event-related desynchronization, ERD) or increases (event-related synchronization, ERS) of synchrony in the activity of the underlying neuronal populations. ERD and ERS reflect changes in the parameters that control oscillations in neuronal networks and, depending on the frequency at which they occur, represent neuronal mechanisms involved in cortical activation, inhibition and binding. ERD and ERS are commonly estimated by averaging the time-frequency decomposition of single trials. However, their trial-to-trial variability that can reflect physiologically-important information is lost by across-trial averaging. Here, we aim to (1) develop novel approaches to explore single-trial parameters (including latency, frequency and magnitude) of ERP/ERD/ERS; (2) disclose the relationship between estimated single-trial parameters and other experimental factors (e.g., perceived intensity). We found that (1) stimulus-elicited ERP/ERD/ERS can be correctly separated using principal component analysis (PCA) decomposition with Varimax rotation on the single-trial time-frequency distributions; (2) time-frequency multiple linear regression with dispersion term (TF-MLRd) enhances the signal-to-noise ratio of ERP/ERD/ERS in single trials, and provides an unbiased estimation of their latency, frequency, and magnitude at single-trial level; (3) these estimates can be meaningfully correlated with each other and with other experimental factors at single-trial level (e.g., perceived stimulus intensity and ERP magnitude). The methods described in this article allow exploring fully non-phase-locked stimulus-induced cortical
Open-loop frequency response analysis of a wind turbine using a high-order linear aeroelastic model
DEFF Research Database (Denmark)
Sønderby, Ivan Bergquist; Hansen, Morten Hartvig
2014-01-01
of shed vorticity and dynamic stall. The main findings are that the lowest collective flap modes have limited influence on the response from generator torque to generator speed, due to large aerodynamic damping. The transfer function from collective pitch to generator speed is affected by two non......Wind turbine controllers are commonly designed on the basis of low-order linear models to capture the aeroelastic wind turbine response due to control actions and disturbances. This paper characterizes the aeroelastic wind turbine dynamics that influence the open-loop frequency response from...
2018-01-19
AFRL-RV-PS- AFRL-RV-PS- TR-2017-0160 TR-2017-0160 A DUAL STAGE LINEAR PREDICTION APPROACH TOWARDS WIDEBAND FM DEMODULATION WITH MULTILEVEL AND...TYPE Final Report 3. DATES COVERED (From - To) 12 May 2016 – 27 Oct 2017 4. TITLE AND SUBTITLE A Dual Stage Linear Prediction Approach Towards Wideband...62601F 6. AUTHOR(S) 5d. PROJECT NUMBER 8809 Balu Santhanam and Wenjing Liu 5e. TASK NUMBER PPM00030324 5f. WORK UNIT NUMBER EF129220 7
An in-situ method for measuring the non-linear response of a Fabry-Perot cavity
Bu, Wenhao; Xie, Dizhou; Yan, Bo
2016-01-01
High finesse Fabry-Perot(FP) cavity is a very important frequency reference for laser stabiliza- tion, and is widely used for applications such as precision measurement, laser cooling of ions or molecules. But the non-linear response of the piezoelectric ceramic transducer (PZT) in the FP cav- ity limits the performance of the laser stabilization. Measuring and controlling such non-linearity are important. Here we report an in-situ, optical method to characterize this non-linearity by measuring the resonance signals of a dual-frequency laser. The di?erential measurement makes it insensitive to laser and cavity drifting, and has a very high sensitivity. It can be applied for various applications with PZT, especially in an optical lab.
DEFF Research Database (Denmark)
Shabbir, Aamir; Javakhishvili, Irakli; Cerveny, Silvina
2016-01-01
Supramolecular polymers possess versatile mechanical properties and a unique ability to respond to external stimuli. Understanding the rich dynamics of such associative polymers is essential for tailoring user-defined properties in many products. Linear copolymers of 2-methoxyethyl acrylate (MEA)...
Response of Non-Linear Systems to Renewal Impulses by Path Integration
DEFF Research Database (Denmark)
Nielsen, Søren R.K.; Iwankiewicz, R.
The cell-to-cell mapping (path integration) technique has been devised for MDOF non-linear and non-hysteretic systems subjected to random trains of impulses driven by an ordinary renewal point process with gamma-distributed integer parameter interarrival times (an Erlang process). Since the renewal...
Olive, David J
2017-01-01
This text covers both multiple linear regression and some experimental design models. The text uses the response plot to visualize the model and to detect outliers, does not assume that the error distribution has a known parametric distribution, develops prediction intervals that work when the error distribution is unknown, suggests bootstrap hypothesis tests that may be useful for inference after variable selection, and develops prediction regions and large sample theory for the multivariate linear regression model that has m response variables. A relationship between multivariate prediction regions and confidence regions provides a simple way to bootstrap confidence regions. These confidence regions often provide a practical method for testing hypotheses. There is also a chapter on generalized linear models and generalized additive models. There are many R functions to produce response and residual plots, to simulate prediction intervals and hypothesis tests, to detect outliers, and to choose response trans...
Energy Technology Data Exchange (ETDEWEB)
Kumar, Mukesh, E-mail: mukeshk@rrcat.gov.in [Beam Diagnostics Section, Indus Operations, Beam Dynamics & Diagnostics Division, Raja Ramanna Centre for Advanced Technology, Indore, 452013 MP (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400 094 (India); Ojha, A.; Garg, A.D.; Puntambekar, T.A. [Beam Diagnostics Section, Indus Operations, Beam Dynamics & Diagnostics Division, Raja Ramanna Centre for Advanced Technology, Indore, 452013 MP (India); Senecha, V.K. [Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400 094 (India); Ion Source Lab., Proton Linac & Superconducting Cavities Division, Raja Ramanna Centre for Advanced Technology, Indore, 452013 MP (India)
2017-02-01
According to the quasi electrostatic model of linear response capacitive beam position monitor (BPM), the position sensitivity of the device depends only on the aperture of the device and it is independent of processing frequency and load impedance. In practice, however, due to the inter-electrode capacitive coupling (cross talk), the actual position sensitivity of the device decreases with increasing frequency and load impedance. We have taken into account the inter-electrode capacitance to derive and propose a new analytical expression for the position sensitivity as a function of frequency and load impedance. The sensitivity of a linear response shoe-box type BPM has been obtained through simulation using CST Studio Suite to verify and confirm the validity of the new analytical equation. Good agreement between the simulation results and the new analytical expression suggest that this method can be exploited for proper designing of BPM.
Energy Technology Data Exchange (ETDEWEB)
Perini, Ana P.; Neves, Lucio P.; Xavier, Marcos; Caldas, Linda V.E., E-mail: mxavier@ipen.b, E-mail: lcaldas@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Khoury, Helen J., E-mail: khoury@ufpe.b [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear
2011-07-01
In this paper a pencil-type ionization chamber designed and manufactured at Instituto de Pesquisas Energeticas e Nucleares was evaluated for dosimetric applications in computed tomography beams. To evaluate the performance of this chamber two tests were undertaken: linearity of response and angular dependence. The results obtained in these tests showed good results, within the international recommendations. Moreover, this homemade ionization chamber is easy to manufacture, of low cost and efficient. (author)
Directory of Open Access Journals (Sweden)
Yves Reuland
2017-07-01
Full Text Available Seismic exposure of buildings presents difficult engineering challenges. The principles of seismic design involve structures that sustain damage and still protect inhabitants. Precise and accurate knowledge of the residual capacity of damaged structures is essential for informed decision-making regarding clearance for occupancy after major seismic events. Unless structures are permanently monitored, modal properties derived from ambient vibrations are most likely the only source of measurement data that are available. However, such measurement data are linearly elastic and limited to a low number of vibration modes. Structural identification using hysteretic behavior models that exclusively relies on linear measurement data is a complex inverse engineering task that is further complicated by modeling uncertainty. Three structural identification methodologies that involve probabilistic approaches to data interpretation are compared: error-domain model falsification, Bayesian model updating with traditional assumptions as well as modified Bayesian model updating. While noting the assumptions regarding uncertainty definitions, the accuracy and robustness of identification and subsequent predictions are compared. A case study demonstrates limits on non-linear parameter identification performance and identification of potentially wrong prediction ranges for inappropriate model uncertainty distributions.
A dose-response curve for biodosimetry from a 6 MV electron linear accelerator
Energy Technology Data Exchange (ETDEWEB)
Lemos-Pinto, M.M.P.; Cadena, M.; Santos, N.; Fernandes, T.S.; Borges, E.; Amaral, A., E-mail: marcelazoo@yahoo.com.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Energia Nuclear
2015-10-15
Biological dosimetry (biodosimetry) is based on the investigation of radiation-induced biological effects (biomarkers), mainly dicentric chromosomes, in order to correlate them with radiation dose. To interpret the dicentric score in terms of absorbed dose, a calibration curve is needed. Each curve should be constructed with respect to basic physical parameters, such as the type of ionizing radiation characterized by low or high linear energy transfer (LET) and dose rate. This study was designed to obtain dose calibration curves by scoring of dicentric chromosomes in peripheral blood lymphocytes irradiated in vitro with a 6 MV electron linear accelerator (Mevatron M, Siemens, USA). Two software programs, CABAS (Chromosomal Aberration Calculation Software) and Dose Estimate, were used to generate the curve. The two software programs are discussed; the results obtained were compared with each other and with other published low LET radiation curves. Both software programs resulted in identical linear and quadratic terms for the curve presented here, which was in good agreement with published curves for similar radiation quality and dose rates. (author)
Energy Technology Data Exchange (ETDEWEB)
Kipfmueller, K.F. [Minnesota Univ., Minneapolis, MN (United States). Dept. of Geography; Salzer, M.W. [Arizona Univ., Tucson, AZ (United States). Laboratory of Tree-Ring Research
2010-01-15
This study investigated sixty-six 5-needle pine growth chronologies from 1896 to their end years in order to identify potential patterns related to linear trends in ring width. Individual chronology responses to climate were also evaluated by comparing the chronologies with seasonal temperature and precipitation data from 1896 to the present date. Chronologies exhibiting similar patterns of climate response were grouped in order to examine the role of treeline proximity on climate-growth relationships. Ring width measurements for pine sites located in the western United States were obtained from the International Tree Ring Data Bank. Growth indices were compared among all sites in order to assess the relative strength of common signals with increasing distance. Pearson correlations were used to calculate linear trends for each chronology. A cluster analysis of climate response patterns indicated that most chronologies positively associated with temperatures were located near upper treeline and contained significant positive linear trends. The study suggested that 5-needle pine treeline chronologies may be used as predictors in temperature reconstructions. However, care must be taken to determine that collection sites have not been impacted by disturbances such as fire or insect outbreaks. 35 refs., 2 tabs., 5 figs.
The In Vitro Response of Tissue Stem Cells to Irradiation With Different Linear Energy Transfers
Energy Technology Data Exchange (ETDEWEB)
Nagle, Peter W.; Hosper, Nynke A. [Department of Cell Biology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Department of Radiation Oncology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Ploeg, Emily M. [Department of Cell Biology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Goethem, Marc-Jan van [Department of Radiation Oncology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); KVI-Center for Advanced Radiation Research, University of Groningen, Groningen (Netherlands); Brandenburg, Sytze [KVI-Center for Advanced Radiation Research, University of Groningen, Groningen (Netherlands); Langendijk, Johannes A. [Department of Radiation Oncology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Chiu, Roland K. [Department of Cell Biology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Department of Radiation Oncology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Coppes, Robert P., E-mail: r.p.coppes@umcg.nl [Department of Cell Biology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands); Department of Radiation Oncology, University of Groningen, University Medical Center Groningen, Groningen (Netherlands)
2016-05-01
Purpose: A reduction in the dose, irradiated volume, and sensitivity of, in particular, normal tissue stem cells is needed to advance radiation therapy. This could be obtained with the use of particles for radiation therapy. However, the radiation response of normal tissue stem cells is still an enigma. Therefore, in the present study, we developed a model to investigate the in vitro response of stem cells to particle irradiation. Methods and Materials: We used the immortalized human salivary gland (HSG) cell line resembling salivary gland (SG) cells to translate the radiation response in 2-dimensional (2D) to 3-dimensional (3D) conditions. This response was subsequently translated to the response of SG stem cells (SGSCs). Dispersed single cells were irradiated with photons or carbon ions at different linear energy transfers (LETs; 48.76 ± 2.16, 149.9 ± 10.8, and 189 ± 15 keV/μm). Subsequently, 2D or 3D clonogenicity was determined by counting the colonies or secondary stem cell-derived spheres in Matrigel. γH2AX immunostaining was used to assess DNA double strand break repair. Results: The 2D response of HSG cells showed a similar increase in dose response to increasing higher LET irradiation as other cell lines. The 3D response of HSG cells to increasing LET irradiation was reduced compared with the 2D response. Finally, the response of mouse SGSCs to photons was similar to the 3D response of HSG cells. The response to higher LET irradiation was reduced in the stem cells. Conclusions: Mouse SGSC radiosensitivity seems reduced at higher LET radiation compared with transformed HSG cells. The developed model to assess the radiation response of SGSCs offers novel possibilities to study the radiation response of normal tissue in vitro.
No Evidence for a Low Linear Energy Transfer Adaptive Response in Irradiated RKO Cells
Energy Technology Data Exchange (ETDEWEB)
Sowa, Marianne B.; Goetz, Wilfried; Baulch, Janet E.; Lewis, Adam J.; Morgan, William F.
2011-01-06
It has become increasingly evident from reports in the literature that there are many confounding factors that are capable of modulating radiation induced non-targeted responses such as the bystander effect and the adaptive response. In this paper we examine recent data that suggest that the observation of non-targeted responses may not be universally observable for differing radiation qualities. We have conducted a study of the adaptive response following low LET exposures for human colon carcinoma cells and failed to observe adaption for the endpoints of clonogenic survival or micronucleus formation.
Non-parametric system identification from non-linear stochastic response
DEFF Research Database (Denmark)
Rüdinger, Finn; Krenk, Steen
2001-01-01
An estimation method is proposed for identification of non-linear stiffness and damping of single-degree-of-freedom systems under stationary white noise excitation. Non-parametric estimates of the stiffness and damping along with an estimate of the white noise intensity are obtained by suitable...... of the energy at mean-level crossings, which yields the damping relative to white noise intensity. Finally, an estimate of the noise intensity is extracted by estimating the absolute damping from the autocovariance functions of a set of modified phase plane variables at different energy levels. The method...
Non-linear response of a liquid bridge to a sinusoidal acceleration under microgravity
Energy Technology Data Exchange (ETDEWEB)
Martinez, I.; Perales, J.M.; Meseguer, J. [Universidad Politecnica de Madrid, IDR/UPM, E.T.S.I. Aeronauticos, Madrid (Spain)
2004-12-01
An experiment was performed aboard a sounding rocket on a long cylindrical liquid bridge, aiming at discerning the real transfer function of this liquid configuration to small acceleration loads, quantified by the liquid free-surface deformation divided by the axially imposed acceleration. The results were, however, in great discrepancy with theoretical predictions, showing asymmetric jumps of high amplitude in the evolution of the radial deformation of the liquid bridge, instead of a symmetric sinusoidal radial deformation (axisymmetry was preserved). It has been found now that a non-linear dynamic model perfectly explains this unexpected behaviour. (orig.)
Fernandez, Fernando R.; Malerba, Paola; White, John A.
2015-01-01
The presence of voltage fluctuations arising from synaptic activity is a critical component in models of gain control, neuronal output gating, and spike rate coding. The degree to which individual neuronal input-output functions are modulated by voltage fluctuations, however, is not well established across different cortical areas. Additionally, the extent and mechanisms of input-output modulation through fluctuations have been explored largely in simplified models of spike generation, and with limited consideration for the role of non-linear and voltage-dependent membrane properties. To address these issues, we studied fluctuation-based modulation of input-output responses in medial entorhinal cortical (MEC) stellate cells of rats, which express strong sub-threshold non-linear membrane properties. Using in vitro recordings, dynamic clamp and modeling, we show that the modulation of input-output responses by random voltage fluctuations in stellate cells is significantly limited. In stellate cells, a voltage-dependent increase in membrane resistance at sub-threshold voltages mediated by Na+ conductance activation limits the ability of fluctuations to elicit spikes. Similarly, in exponential leaky integrate-and-fire models using a shallow voltage-dependence for the exponential term that matches stellate cell membrane properties, a low degree of fluctuation-based modulation of input-output responses can be attained. These results demonstrate that fluctuation-based modulation of input-output responses is not a universal feature of neurons and can be significantly limited by subthreshold voltage-gated conductances. PMID:25909971
Alahmadi, Adnan A S; Samson, Rebecca S; Gasston, David; Pardini, Matteo; Friston, Karl J; D'Angelo, Egidio; Toosy, Ahmed T; Wheeler-Kingshott, Claudia A M
2016-06-01
Previous studies have used fMRI to address the relationship between grip force (GF) applied to an object and BOLD response. However, whilst the majority of these studies showed a linear relationship between GF and neural activity in the contralateral M1 and ipsilateral cerebellum, animal studies have suggested the presence of non-linear components in the GF-neural activity relationship. Here, we present a methodology for assessing non-linearities in the BOLD response to different GF levels, within primary motor as well as sensory and cognitive areas and the cerebellum. To be sensitive to complex forms, we designed a feasible grip task with five GF targets using an event-related visually guided paradigm and studied a cohort of 13 healthy volunteers. Polynomial functions of increasing order were fitted to the data. (1) activated motor areas irrespective of GF; (2) positive higher-order responses in and outside M1, involving premotor, sensory and visual areas and cerebellum; (3) negative correlations with GF, predominantly involving the visual domain. Overall, our results suggest that there are physiologically consistent behaviour patterns in cerebral and cerebellar cortices; for example, we observed the presence of a second-order effect in sensorimotor areas, consistent with an optimum metabolic response at intermediate GF levels, while higher-order behaviour was found in associative and cognitive areas. At higher GF levels, sensory-related cortical areas showed reduced activation, interpretable as a redistribution of the neural activity for more demanding tasks. These results have the potential of opening new avenues for investigating pathological mechanisms of neurological diseases.
Do Responses to Different Anthropogenic Forcings Add Linearly in Climate Models?
Marvel, Kate; Schmidt, Gavin A.; Shindell, Drew; Bonfils, Celine; LeGrande, Allegra N.; Nazarenko, Larissa; Tsigaridis, Kostas
2015-01-01
Many detection and attribution and pattern scaling studies assume that the global climate response to multiple forcings is additive: that the response over the historical period is statistically indistinguishable from the sum of the responses to individual forcings. Here, we use the NASA Goddard Institute for Space Studies (GISS) and National Center for Atmospheric Research Community Climate System Model (CCSM) simulations from the CMIP5 archive to test this assumption for multi-year trends in global-average, annual-average temperature and precipitation at multiple timescales. We find that responses in models forced by pre-computed aerosol and ozone concentrations are generally additive across forcings; however, we demonstrate that there are significant nonlinearities in precipitation responses to di?erent forcings in a configuration of the GISS model that interactively computes these concentrations from precursor emissions. We attribute these to di?erences in ozone forcing arising from interactions between forcing agents. Our results suggest that attribution to specific forcings may be complicated in a model with fully interactive chemistry and may provide motivation for other modeling groups to conduct further single-forcing experiments.
Linear Response of Field-Aligned Currents to the Interplanetary Electric Field
DEFF Research Database (Denmark)
Weimer, D. R.; R. Edwards, T.; Olsen, Nils
2017-01-01
Many studies that have shown that the ionospheric, polar cap electric potentials (PCEP) exhibit a “saturation” behavior in response to the level of the driving by the solar wind. As the magnitude of the interplanetary magnetic field (IMF) and electric field (IEF) increase, the PCEP response...... of the field-aligned currents (FAC) with the solar wind/magnetosphere/ionosphere system has a role. As the FAC are more difficult to measure, their behavior in response to the level of the IEF has not been investigated as thoroughly. In order to resolve the question of whether or not the FAC also exhibit...... saturation, we have processed the magnetic field measurements from the Ørsted, CHAMP, and Swarm missions, spanning more than a decade. As the amount of current in each region needs to be known, a new technique is used to separate and sum the current by region, widely known as R0, R1, and R2. These totals...
Linear Response of Field-Aligned Currents to the Interplanetary Electric Field
DEFF Research Database (Denmark)
Weimer, D. R.; R. Edwards, T.; Olsen, Nils
2017-01-01
Many studies that have shown that the ionospheric, polar cap electric potentials (PCEP) exhibit a “saturation” behavior in response to the level of the driving by the solar wind. As the magnitude of the interplanetary magnetic field (IMF) and electric field (IEF) increase, the PCEP response...... saturation, we have processed the magnetic field measurements from the Ørsted, CHAMP, and Swarm missions, spanning more than a decade. As the amount of current in each region needs to be known, a new technique is used to separate and sum the current by region, widely known as R0, R1, and R2. These totals...... of the field-aligned currents (FAC) with the solar wind/magnetosphere/ionosphere system has a role. As the FAC are more difficult to measure, their behavior in response to the level of the IEF has not been investigated as thoroughly. In order to resolve the question of whether or not the FAC also exhibit...
Sburlan, S. E.; Farr, W. H.
2011-01-01
Sub-band absorption at 1550 nm has been demonstrated and characterized on silicon Geiger mode detectors which normally would be expected to have no response at this wavelength. We compare responsivity measurements to singlephoton absorption for wavelengths slightly above the bandgap wavelength of silicon (approx. 1100 microns). One application for this low efficiency sub-band absorption is in deep space optical communication systems where it is desirable to track a 1030 nm uplink beacon on the same flight terminal detector array that monitors a 1550 nm downlink signal for pointingcontrol. The currently observed absorption at 1550 nm provides 60-70 dB of isolation compared to the response at 1064 nm, which is desirable to avoid saturation of the detector by scattered light from the downlink laser.
Synthesis, characterization and non-linear optical response of organophilic carbon dots
Bourlinos, Athanasios B.
2013-09-01
For the first time ever we report the nonlinear optical (NLO) properties of carbon dots (C-dots). The C-dots for these experiments were synthesized by mild pyrolysis of lauryl gallate. The resulting C-dots bear lauryl chains and, hence, are highly dispersible in polar organic solvents, like chloroform. Dispersions in CHCl3 show significant NLO response. Specifically, the C-dots show negative nonlinear absorption coefficient and negative nonlinear refraction. Using suspensions with different concentrations these parameters are quantified and compared to those of fullerene a well-known carbon molecule with proven NLO response. © 2013 Elsevier Ltd. All rights reserved.
Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
DEFF Research Database (Denmark)
Nørby, Morten S.; Vahtras, Olav; Norman, Patrick
2017-01-01
In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central...
Shi, Jianguo; Xiong, Lijuan; Li, Jiaoyuan; Cao, Heng; Jiang, Wen; Liu, Bo; Chen, Xueqin; Liu, Cheng; Liu, Ke; Wang, Guobin; Cai, Kailin
2015-12-01
For many years, the question of whether hyperglycaemia, a manifestation of prediabetes, diabetes mellitus and metabolic syndrome, is a risk factor for colorectal cancer has been intensely studied. In fact, even after the conclusion of several prospective studies, the topic is still controversial. We conducted a systematic review and meta-analysis to investigate the dose-response relationship between blood glucose concentration and the incidence of colorectal cancer. A linear (P = 0.303 for non-linearity) dose-response relationship was observed between fasting plasma glucose (FPG) and colorectal cancer risk without significant heterogeneity. The relative risk (RR) for colorectal cancer per 20 mg/dL increase in FPG was 1.015 (95% CI: 1.012-1.019, P = 0.000). In subgroup analyses, the pooled RRs for colon cancer (CC) and rectal cancer (RC) studies were 1.035 (95% CI 1.008-1.062, P = 0.011) and 1.031 (95% CI: 0.189-5.628, P = 0.972), respectively; in the analysis comparing men and women, the pooled RRs were 1.016 (95% CI: 1.012-1.020, P = 0.000) and 1.011 (95% CI: 0.995-1.027, P = 0.164), respectively. Sensitivity analyses using two methods showed similar results. In conclusion, there is a significant linear dose-response relationship between FPG and the incidence risk of colorectal cancer. For people with diabetes or prediabetes, controlling blood glucose might be useful to prevent colorectal cancer.
Energy Technology Data Exchange (ETDEWEB)
Martínez-Orozco, J.C. [Unidad Académica de Física. Universidad Autónoma de Zacatecas, Calzada Solidaridad esquina con Paseo la Bufa S/N, C.P. 98060. Zacatecas, Zac. (Mexico); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A., E-mail: cduque@fisica.udea.edu.co [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)
2014-11-01
The conduction band states of GaAs-based vertically coupled double triangular quantum dots in two dimensions are investigated within the effective mass and parabolic approximation, using a diagonalization procedure to solve the corresponding Schrödinger-like equation. The effect of an externally applied static electric field is included in the calculation, and the variation of the lowest confined energy levels as a result of the change of the field strength is reported for different geometrical setups. The linear and nonlinear optical absorptions and the relative change of the refractive index, associated with the energy transition between the ground and the first excited state in the system, are studied as a function of the incident light frequency for distinct configurations of inter-dot distance and electric field intensities. The blueshift of the resonant absorption peaks is detected as a consequence of the increment in the field intensity, whereas the opposite effect is obtained from the increase of inter-dot vertical distance. It is also shown that for large enough values of the electric field there is a quenching of the optical absorption due to field-induced change of symmetry of the first excited state wavefunction, in the case of triangular dots of equal shape and size.
Directory of Open Access Journals (Sweden)
Neil eHuefner
2014-05-01
Full Text Available Low linear energy transfer (LET gamma rays and high LET HZE (high atomic weight, high energy particles act as powerful mutagens in both plants and animals. DNA damage generated by HZE particles is more densely clustered than that generated by gamma rays. To understand the genetic requirements for resistance to high vs. low LET radiation, a series of Arabidopsis thaliana mutants were exposed to either 1GeV Fe nuclei or gamma radiation. A comparison of effects on the germination and subsequent growth of seedlings led us to conclude that the relative biological effectiveness (RBE of the two types of radiation (HZE vs. gamma are roughly 3:1. Similarly, in wild-type lines, loss of somatic heterozygosity was induced at an RBE of about a 2:1 (HZE vs. gamma. Checkpoint and repair defects, as expected, enhanced sensitivity to both agents. The replication fork checkpoint, governed by ATR, played a slightly more important role in resistance to HZE-induced mutagenesis than in resistance to gamma induced mutagenesis.
Paula Kersten; White, Peter J.; Alan Tennant
2014-01-01
OBJECTIVES: Pain visual analogue scales (VAS) are commonly used in clinical trials and are often treated as an interval level scale without evidence that this is appropriate. This paper examines the internal construct validity and responsiveness of the pain VAS using Rasch analysis. METHODS: Patients (n = 221, mean age 67, 58% female) with chronic stable joint pain (hip 40% or knee 60%) of mechanical origin waiting for joint replacement were included. Pain was scored on seven daily VASs. Rasc...
Quantifying the non-linearity of the response of Malagasy watersheds to precipitation anomalies
Stampoulis, D.; Haddad, Z. S.; Anagnostou, E. N.; Li, L.
2012-12-01
Dimitrios Stampoulis, U Connecticut, das09011@engr.uconn.edu Ziad S. Haddad, JPL/Caltech, zsh@jpl.nasa.gov Emmanouil N. Anagnostou, U Connecticut, manos@engr.uconn.edu Li Li, NRL, li.li@nrl.navy.mil Motivated by a theory developed by Wilme et al. (2006) according to which, watersheds of Madagascar with headwaters at high altitude respond differently to drought from those with headwaters confined to relatively low elevations, with possibly profound effects on the biodiversity patterns of the island, we started analyzing multi-year basin-specific observations of soil moisture and vegetation water content (derived from NRL's WindSat radiometer, as well as NASA's Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI)) and their response to departures by the precipitation (derived from TRMM) from its local mean. We also looked at the basin-specific normalized radar surface-backscattering cross-sections from NASA's QuikSCAT Scatterometer, to obtain useful information on the vegetation regimes in the various Madagascar basins. Our first results indicate that the vegetation water content time series exhibit several features which are consistent with the bioclimatology of the island. Comparison with the basin-specific Normalized Difference Vegetation Index (NDVI) (derived from NOAA's Advanced Very High Resolution Radiometer (AVHRR)) confirmed that our time series within each basin are interannually consistent. We have also quantified the speed of the response of the vegetation water content, and our analysis indicates that its response varies significantly among the different basins, but it is interannually consistent for each watershed. We then correlated the basin response to the precipitation forcing, and compared the amplitude and time lag of the correlations across watersheds. While the soil-moisture time series are noisier than the vegetation water content time series, the intra-annual trends are consistent. The result is a first step in the quantification
Gocke, Elmar; Müller, Lutz; Pfister, Thomas
2009-11-12
Prior to having performed in depth toxicological, genotoxicological and DMPK studies on ethyl methanesulfonate (EMS) providing solid evidence for a thresholded dose response relationship, we had prepared and shared with regulatory authorities a preliminary risk estimate based on standard linear dose-effect projections. We estimated that maximal lifetime cancer risk was in the order of 10(-3) (for lifetime ingestion of the maximally contaminated tablets) or 10(-4) for the exposure lasting for 3 months. This estimate was based on a lifetime cancer study with methyl methanesulfonate (MMS; as insufficient data were available for EMS) in rodents and default linear back extrapolation. Analogous estimates were made specifically for breast cancer based on short term tumorigenicity studies with EMS in rats, for the induction of heritable mutations based on specific locus and dominant lethal tests in mice and for the induction of birth defects based on teratogenicity studies in mice. We concluded that even under worst case assumptions of linear dose relations the chance of experiencing these adverse effects would be very small, comprising at most a minute additional burden among the background incidence of the patients.
Sokolov, I M
2006-06-01
The work by Barbi, Bologna, and Grigolini [Phys. Rev. Lett. 95, 220601 (2005)] discusses a response to alternating external field of a non-Markovian two-state system, where the waiting time between the two attempted changes of state follows a power law. It introduced a new instrument for description of such situations based on a stochastic master equation with reset. In the present Brief Report we provide an alternative description of the situation within the framework of a generalized master equation. The results of our analytical approach are corroborated by direct numerical simulations of the system.
Yang, Yongge; Xu, Wei; Yang, Guidong; Jia, Wantao
2016-08-01
The Poisson white noise, as a typical non-Gaussian excitation, has attracted much attention recently. However, little work was referred to the study of stochastic systems with fractional derivative under Poisson white noise excitation. This paper investigates the stationary response of a class of quasi-linear systems with fractional derivative excited by Poisson white noise. The equivalent stochastic system of the original stochastic system is obtained. Then, approximate stationary solutions are obtained with the help of the perturbation method. Finally, two typical examples are discussed in detail to demonstrate the effectiveness of the proposed method. The analysis also shows that the fractional order and the fractional coefficient significantly affect the responses of the stochastic systems with fractional derivative.
Eguiluz, A. G.; Restrepo, O. D.; Kunes, J.; Pickett, W. E.
2006-03-01
We formulate a scheme to calculate self-consistently the dynamical linear density-response function based on correlated LDA+U theory. The orbital dependent VU term in the Kohn- Sham potential, leads to an additional self-consistent condition in the density fluctuations. The end result is a density response function which includes electron-hole interactions (that is, it goes beyond the random-phase approximation). We assess the performance of our scheme by calculating the electron-hole excitation spectrum of prototype transition metal oxides for arbitrary momentum transfers. (*) DOE-CMSN PCSCS collaboration. (1) Supported by NSF ITR-DMR 0219332. (2) Managed by UT-Battelle for the U.S. DOE under contract DE- AC05-00OR22725. (3) Supported by DOE Grant DE-FG03-01ER45876
Bochet, Esther; García-Fayos, Patricio; José Molina, Maria; Moreno de las Heras, Mariano; Espigares, Tíscar; Nicolau, Jose Manuel; Monleon, Vicente
2017-04-01
Theoretical models predict that drylands are particularly prone to suffer critical transitions with abrupt non-linear changes in their structure and functions as a result of the existing complex interactions between climatic fluctuations and human disturbances. However, so far, few studies provide empirical data to validate these models. We aim at determining how holm oak (Quercus ilex) woodlands undergo changes in their functions in response to human disturbance along an aridity gradient (from semi-arid to sub-humid conditions), in eastern Spain. For that purpose, we used (a) remote-sensing estimations of precipitation-use-efficiency (PUE) from enhanced vegetation index (EVI) observations performed in 231x231 m plots of the Moderate Resolution Imaging Spectroradiometer (MODIS); (b) biological and chemical soil parameter determinations (extracellular soil enzyme activity, soil respiration, nutrient cycling processes) from soil sampled in the same plots; (c) vegetation parameter determinations (ratio of functional groups) from vegetation surveys performed in the same plots. We analyzed and compared the shape of the functional change (in terms of PUE and soil and vegetation parameters) in response to human disturbance intensity for our holm oak sites along the aridity gradient. Overall, our results evidenced important differences in the shape of the functional change in response to human disturbance between climatic conditions. Semi-arid areas experienced a more accelerated non-linear decrease with an increasing disturbance intensity than sub-humid ones. The proportion of functional groups (herbaceous vs. woody cover) played a relevant role in the shape of the functional response of the holm oak sites to human disturbance.
Directory of Open Access Journals (Sweden)
J. Kath
2014-12-01
Full Text Available Groundwater decline is widespread, yet its implications for natural systems are poorly understood. Previous research has revealed links between groundwater depth and tree condition; however, critical thresholds which might indicate ecological ‘tipping points’ associated with rapid and potentially irreversible change have been difficult to quantify. This study collated data for two dominant floodplain species, Eucalyptus camaldulensis (river red gum and E. populnea (poplar box from 118 sites in eastern Australia where significant groundwater decline has occurred. Boosted regression trees, quantile regression and Threshold Indicator Taxa Analysis were used to investigate the relationship between tree condition and groundwater depth. Distinct non-linear responses were found, with groundwater depth thresholds identified in the range from 12.1 m to 22.6 m for E. camaldulensis and 12.6 m to 26.6 m for E. populnea beyond which canopy condition declined abruptly. Non-linear threshold responses in canopy condition in these species may be linked to rooting depth, with chronic groundwater decline decoupling trees from deep soil moisture resources. The quantification of groundwater depth thresholds is likely to be critical for management aimed at conserving groundwater dependent biodiversity. Identifying thresholds will be important in regions where water extraction and drying climates may contribute to further groundwater decline.
Energy Technology Data Exchange (ETDEWEB)
Grossi, G.F.; Durante, M.; Gialanella, G. [Dipartimento di Scienze Fisiche, Univ. di Napoli and Istituto Nazionale di Fisica Nucleare, Sezione di Napoli (Italy); Pugliese, M. [Servizio di Radioprotezione, Univ. di Napoli (Italy); Mosse, I. [Institute of Genetics and Cytology of Belarus Academy of Sciences, Minsk (Belarus)
1998-04-01
The search for effective radioprotectors is of major concern in the medical, military, environmental, and space sciences. Conventional radioprotectors are generally effective only during a single irradiation and display their radioprotective properties only at high, toxic concentrations. In addition, they reduce somatic radiation effects but are poorly efficient in protecting from hereditary stochastic radiation effects. In this respect, the pigment melanin merits attention. Experiments referring to potential melanin effects on the ionising radiation response have been carried out with different biological systems, both in vivo and in vitro. In this paper, we present results on the response to high- and low-linear energy transfer (LET) radiation of a human mammary epithelial cell line, H184B5 F5-1 M/10, supplemented by melanin. The incorporation of auto-oxidative (l-dopa) melanin was linear for concentrations from 3 to 10 {mu}g/ml in the growth medium. Concentrations of up to 250 {mu}g/ml did not significantly impair the cells proliferative ability. No significant protective effect of melanin on the survival of cultured cells after exposure to alpha-particles (130 keV/{mu}m) or x-rays was observed. (orig.) With 2 figs., 3 tabs., 35 refs.
Non-linear buffeting response analysis of long-span suspension bridges with central buckle
Wang, Hao; Li, Aiqun; Zhao, Gengwen; Li, Jian
2010-06-01
The rigid central buckle employed in the Runyang Suspension Bridge (RSB) was the first time it was used in a suspension bridge in China. By using a spectral representation method and FFT technique combined with measured data, a 3D fluctuating wind field considering the tower wind effect is simulated. A novel FE model for buffeting analysis is then presented, in which a specific user-defined Matrix27 element in ANSYS is employed to simulate the aeroelastic forces and its stiffness or damping matrices are parameterized by wind velocity and vibration frequency. A nonlinear time history analysis is carried out to study the influence of the rigid central buckle on the wind-induced buffeting response of a long-span suspension bridge. The results can be used as a reference for wind resistance design of long-span suspension bridges with a rigid central buckle in the future.
Odiere, M R; Koski, K G; Weiler, H A; Scott, M E
2010-05-01
This study examined concurrent stresses of nematode infection and pregnancy using pregnant and non-pregnant CD1 mice infected 3 times with 0, 50 or 100 Heligmosomoides bakeri larvae. Physiological, energetic, immunological and skeletal responses were measured in maternal and foetal compartments. Resting metabolic rate (RMR) was elevated by pregnancy, but not by the trickle infection. Energy demands during pregnancy were met through increased food intake and fat utilization whereas mice lowered their body temperature during infection. Both infection and pregnancy increased visceral organ mass and both altered regional bone area and mineralization. During pregnancy, lumbar mineralization was lower but femur area and mineralization were higher. On the other hand, infection lowered maternal femur bone area and this was associated with higher IFN-gamma in maternal serum of heavily infected pregnant mice. Infection also reduced foetal crown-rump length which was associated with higher amniotic fluid IL-1 beta.
ZHU, C. S.; ROBB, D. A.; EWINS, D. J.
2002-05-01
The multiple-solution response of rotors supported on squeeze film dampers is a typical non-linear phenomenon. The behaviour of the multiple-solution response in a flexible rotor supported on two identical squeeze film dampers with centralizing springs is studied by three methods: synchronous circular centred-orbit motion solution, numerical integration method and slow acceleration method using the assumption of a short bearing and cavitated oil film; the differences of computational results obtained by the three different methods are compared in this paper. It is shown that there are three basic forms for the multiple-solution response in the flexible rotor system supported on the squeeze film dampers, which are the resonant, isolated bifurcation and swallowtail bifurcation multiple solutions. In the multiple-solution speed regions, the rotor motion may be subsynchronous, super-subsynchronous, almost-periodic and even chaotic, besides synchronous circular centred, even if the gravity effect is not considered. The assumption of synchronous circular centred-orbit motion for the journal and rotor around the static deflection line can be used only in some special cases; the steady state numerical integration method is very useful, but time consuming. Using the slow acceleration method, not only can the multiple-solution speed regions be detected, but also the non-synchronous response regions.
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
Schotté, J.-S.; Ohayon, R.
2013-05-01
To control the linear vibrations of structures partially filled with liquids is of prime importance in various industries such as aerospace, naval, civil and nuclear engineering. It is proposed here to investigate a linearized formulation adapted to a rational computation of the vibrations of such coupled systems. Its particularity is to be fully Lagrangian since it considers the fluid displacement field with respect to a static equilibrium configuration as the natural variable describing the fluid motion, as classically done in structural dynamics. As the coupled system considered here is weakly damped in the low frequency domain (low modal density), the analysis of the vibrations of the associated undamped conservative system constitutes the main objective of this paper. One originality of the present formulation is to take into account the effect of the pressurization of the tank on the dynamics of the system, particularly in the case of a compressible liquid. We propose here a new way of deriving the linearized equations of the coupled problem involving a deformable structure and an inner inviscid liquid with a free surface. A review of the classical case considering a heavy incompressible liquid is followed by an application to the new case involving a light compressible liquid. A solution procedure in the frequency domain is proposed and a numerical discretization using the finite element method is discussed. In order to reduce the computational costs, an appropriate reduced order matrix model using modal synthesis approach is also presented.
SU-F-T-130: [18F]-FDG Uptake Dose Response in Lung Correlates Linearly with Proton Therapy Dose
Energy Technology Data Exchange (ETDEWEB)
Kim, D; Titt, U; Mirkovic, D [University of Texas M.D. Anderson Cancer Center, Houston, TX (United States)
2016-06-15
Purpose: Analysis of clinical outcomes in lung cancer patients treated with protons using 18F-FDG uptake in lung as a measure of dose response. Methods: A test case lung cancer patient was selected in an unbiased way. The test patient’s treatment planning and post treatment positron emission tomography (PET) were collected from picture archiving and communication system at the UT M.D. Anderson Cancer Center. Average computerized tomography scan was registered with post PET/CT through both rigid and deformable registrations for selected region of interest (ROI) via VelocityAI imaging informatics software. For the voxels in the ROI, a system that extracts the Standard Uptake Value (SUV) from PET was developed, and the corresponding relative biological effectiveness (RBE) weighted (both variable and constant) dose was computed using the Monte Carlo (MC) methods. The treatment planning system (TPS) dose was also obtained. Using histogram analysis, the voxel average normalized SUV vs. 3 different doses was obtained and linear regression fit was performed. Results: From the registration process, there were some regions that showed significant artifacts near the diaphragm and heart region, which yielded poor r-squared values when the linear regression fit was performed on normalized SUV vs. dose. Excluding these values, TPS fit yielded mean r-squared value of 0.79 (range 0.61–0.95), constant RBE fit yielded 0.79 (range 0.52–0.94), and variable RBE fit yielded 0.80 (range 0.52–0.94). Conclusion: A system that extracts SUV from PET to correlate between normalized SUV and various dose calculations was developed. A linear relation between normalized SUV and all three different doses was found.
Directory of Open Access Journals (Sweden)
Lebedeva Galina
2012-11-01
Full Text Available Abstract Background Estrogen receptors alpha (ER are implicated in many types of female cancers, and are the common target for anti-cancer therapy using selective estrogen receptor modulators (SERMs, such as tamoxifen. However, cell-type specific and patient-to-patient variability in response to SERMs (from suppression to stimulation of cancer growth, as well as frequent emergence of drug resistance, represents a serious problem. The molecular processes behind mixed effects of SERMs remain poorly understood, and this strongly motivates application of systems approaches. In this work, we aimed to establish a mathematical model of ER-dependent gene expression to explore potential mechanisms underlying the variable actions of SERMs. Results We developed an equilibrium model of ER binding with 17β-estradiol, tamoxifen and DNA, and linked it to a simple ODE model of ER-induced gene expression. The model was parameterised on the broad range of literature available experimental data, and provided a plausible mechanistic explanation for the dual agonism/antagonism action of tamoxifen in the reference cell line used for model calibration. To extend our conclusions to other cell types we ran global sensitivity analysis and explored model behaviour in the wide range of biologically plausible parameter values, including those found in cancer cells. Our findings suggest that transcriptional response to tamoxifen is controlled in a complex non-linear way by several key parameters, including ER expression level, hormone concentration, amount of ER-responsive genes and the capacity of ER-tamoxifen complexes to stimulate transcription (e.g. by recruiting co-regulators of transcription. The model revealed non-monotonic dependence of ER-induced transcriptional response on the expression level of ER, that was confirmed experimentally in four variants of the MCF-7 breast cancer cell line. Conclusions We established a minimal mechanistic model of ER-dependent gene
Directory of Open Access Journals (Sweden)
E. Çelebi
2012-11-01
Full Text Available The objective of this paper focuses primarily on the numerical approach based on two-dimensional (2-D finite element method for analysis of the seismic response of infinite soil-structure interaction (SSI system. This study is performed by a series of different scenarios that involved comprehensive parametric analyses including the effects of realistic material properties of the underlying soil on the structural response quantities. Viscous artificial boundaries, simulating the process of wave transmission along the truncated interface of the semi-infinite space, are adopted in the non-linear finite element formulation in the time domain along with Newmark's integration. The slenderness ratio of the superstructure and the local soil conditions as well as the characteristics of input excitations are important parameters for the numerical simulation in this research. The mechanical behavior of the underlying soil medium considered in this prediction model is simulated by an undrained elasto-plastic Mohr-Coulomb model under plane-strain conditions. To emphasize the important findings of this type of problems to civil engineers, systematic calculations with different controlling parameters are accomplished to evaluate directly the structural response of the vibrating soil-structure system. When the underlying soil becomes stiffer, the frequency content of the seismic motion has a major role in altering the seismic response. The sudden increase of the dynamic response is more pronounced for resonance case, when the frequency content of the seismic ground motion is close to that of the SSI system. The SSI effects under different seismic inputs are different for all considered soil conditions and structural types.
Directory of Open Access Journals (Sweden)
Mohamed G. Egila
2016-12-01
Full Text Available This paper presents a proposed design for analyzing electrocardiography (ECG signals. This methodology employs highpass least-square linear phase Finite Impulse Response (FIR filtering technique to filter out the baseline wander noise embedded in the input ECG signal to the system. Discrete Wavelet Transform (DWT was utilized as a feature extraction methodology to extract the reduced feature set from the input ECG signal. The design uses back propagation neural network classifier to classify the input ECG signal. The system is implemented on Xilinx 3AN-XC3S700AN Field Programming Gate Array (FPGA board. A system simulation has been done. The design is compared with some other designs achieving total accuracy of 97.8%, and achieving reduction in utilizing resources on FPGA implementation.
Directory of Open Access Journals (Sweden)
Yamaguchi David K
2006-03-01
Full Text Available Abstract Background Xylitol is a naturally occurring sugar substitute that has been shown to reduce the level of mutans streptococci in plaque and saliva and to reduce tooth decay. It has been suggested that the degree of reduction is dependent on both the amount and the frequency of xylitol consumption. For xylitol to be successfully and cost-effectively used in public health prevention strategies dosing and frequency guidelines should be established. This study determined the reduction in mutans streptococci levels in plaque and unstimulated saliva to increasing frequency of xylitol gum use at a fixed total daily dose of 10.32 g over five weeks. Methods Participants (n = 132 were randomized to either active groups (10.32 g xylitol/day or a placebo control (9.828 g sorbitol and 0.7 g maltitol/day. All groups chewed 12 pieces of gum per day. The control group chewed 4 times/day and active groups chewed xylitol gum at a frequency of 2 times/day, 3 times/day, or 4 times/day. The 12 gum pieces were evenly divided into the frequency assigned to each group. Plaque and unstimulated saliva samples were taken at baseline and five-weeks and were cultured on modified Mitis Salivarius agar for mutans streptococci enumeration. Results There were no significant differences in mutans streptococci level among the groups at baseline. At five-weeks, mutans streptococci levels in plaque and unstimulated saliva showed a linear reduction with increasing frequency of xylitol chewing gum use at the constant daily dose. Although the difference observed for the group that chewed xylitol 2 times/day was consistent with the linear model, the difference was not significant. Conclusion There was a linear reduction in mutans streptococci levels in plaque and saliva with increasing frequency of xylitol gum use at a constant daily dose. Reduction at a consumption frequency of 2 times per day was small and consistent with the linear-response line but was not statistically
Mahmood, Khalid; Rehman, Zia-ur-; Farooq, Khalid; Memon, Shazim Ali
2016-07-01
One dimensional equivalent linear ground response analysis was conducted in the Margalla Tower building in Islamabad, which collapsed during 2005 Muzaffarabad Earthquake. The analyses were conducted in DEEPSOIL software, without considering the effect of ground water table. The input subsoil data were selected from laboratory and field tests conducted for the site with bedrock at a depth of 21 m as per site condition. The field and laboratory testing data showed that the subsoil beneath the Tower site was silty clay to lean clay according to the unified soil classification system. Four different accelerograms with PGA values of 0.17 g, 0.15 g, 0.22 g and 0.21 g, compatible with the earthquake in the target area were applied at the bedrock. The surface response spectra showed that, except the Accelerogram-1 all other three were amplified near the fundamental period of the site. The analyses showed that different PGA values (0.26 g, 0.21 g, 0.36 g and 0.21 g) were produced at the surface which can be explained due to the difference in the Fourier amplitude of input accelerograms. Furthermore, the different input accelerograms produced a different shear strain and thus mobilized different shear strengths along the soil profile depth. Finally, the calculated response spectra of accelerograms were compared with the response spectra of Islamabad. The calculated spectral acceleration values were found to be higher than reported by the Building Code of Pakistan (0.16 g to 0.24 g).
Non-LTE modeling of the radiative properties of high-Z plasma using linear response methodology
Foord, Mark; Harte, Judy; Scott, Howard
2017-10-01
Non-local thermodynamic equilibrium (NLTE) atomic processes play a key role in the radiation flow and energetics in highly ionized high temperature plasma encountered in inertial confinement fusion (ICF) and astrophysical applications. Modeling complex high-Z atomic systems, such as gold used in ICF hohlraums, is particularly challenging given the complexity and intractable number of atomic states involved. Practical considerations, i.e. speed and memory, in large radiation-hydrodynamic simulations further limit model complexity. We present here a methodology for utilizing tabulated NLTE radiative and EOS properties for use in our radiation-hydrodynamic codes. This approach uses tabulated data, previously calculated with complex atomic models, modified to include a general non-Planckian radiation field using a linear response methodology. This approach extends near-LTE response method to conditions far from LTE. Comparisons of this tabular method with in-line NLTE simulations of a laser heated 1-D hohlraum will be presented, which show good agreement in the time-evolution of the plasma conditions. This work was performed under the auspices of the U.S. Dept. of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Mandelkow, Hendrik; de Zwart, Jacco A.; Duyn, Jeff H.
2016-01-01
Naturalistic stimuli like movies evoke complex perceptual processes, which are of great interest in the study of human cognition by functional MRI (fMRI). However, conventional fMRI analysis based on statistical parametric mapping (SPM) and the general linear model (GLM) is hampered by a lack of accurate parametric models of the BOLD response to complex stimuli. In this situation, statistical machine-learning methods, a.k.a. multivariate pattern analysis (MVPA), have received growing attention for their ability to generate stimulus response models in a data-driven fashion. However, machine-learning methods typically require large amounts of training data as well as computational resources. In the past, this has largely limited their application to fMRI experiments involving small sets of stimulus categories and small regions of interest in the brain. By contrast, the present study compares several classification algorithms known as Nearest Neighbor (NN), Gaussian Naïve Bayes (GNB), and (regularized) Linear Discriminant Analysis (LDA) in terms of their classification accuracy in discriminating the global fMRI response patterns evoked by a large number of naturalistic visual stimuli presented as a movie. Results show that LDA regularized by principal component analysis (PCA) achieved high classification accuracies, above 90% on average for single fMRI volumes acquired 2 s apart during a 300 s movie (chance level 0.7% = 2 s/300 s). The largest source of classification errors were autocorrelations in the BOLD signal compounded by the similarity of consecutive stimuli. All classifiers performed best when given input features from a large region of interest comprising around 25% of the voxels that responded significantly to the visual stimulus. Consistent with this, the most informative principal components represented widespread distributions of co-activated brain regions that were similar between subjects and may represent functional networks. In light of these
Mandelkow, Hendrik; de Zwart, Jacco A; Duyn, Jeff H
2016-01-01
Naturalistic stimuli like movies evoke complex perceptual processes, which are of great interest in the study of human cognition by functional MRI (fMRI). However, conventional fMRI analysis based on statistical parametric mapping (SPM) and the general linear model (GLM) is hampered by a lack of accurate parametric models of the BOLD response to complex stimuli. In this situation, statistical machine-learning methods, a.k.a. multivariate pattern analysis (MVPA), have received growing attention for their ability to generate stimulus response models in a data-driven fashion. However, machine-learning methods typically require large amounts of training data as well as computational resources. In the past, this has largely limited their application to fMRI experiments involving small sets of stimulus categories and small regions of interest in the brain. By contrast, the present study compares several classification algorithms known as Nearest Neighbor (NN), Gaussian Naïve Bayes (GNB), and (regularized) Linear Discriminant Analysis (LDA) in terms of their classification accuracy in discriminating the global fMRI response patterns evoked by a large number of naturalistic visual stimuli presented as a movie. Results show that LDA regularized by principal component analysis (PCA) achieved high classification accuracies, above 90% on average for single fMRI volumes acquired 2 s apart during a 300 s movie (chance level 0.7% = 2 s/300 s). The largest source of classification errors were autocorrelations in the BOLD signal compounded by the similarity of consecutive stimuli. All classifiers performed best when given input features from a large region of interest comprising around 25% of the voxels that responded significantly to the visual stimulus. Consistent with this, the most informative principal components represented widespread distributions of co-activated brain regions that were similar between subjects and may represent functional networks. In light of these
Directory of Open Access Journals (Sweden)
Hendrik eMandelkow
2016-03-01
Full Text Available Naturalistic stimuli like movies evoke complex perceptual processes, which are of great interest in the study of human cognition by functional MRI (fMRI. However, conventional fMRI analysis based on statistical parametric mapping (SPM and the general linear model (GLM is hampered by a lack of accurate parametric models of the BOLD response to complex stimuli. In this situation, statistical machine-learning methods, a.k.a. multivariate pattern analysis (MVPA, have received growing attention for their ability to generate stimulus response models in a data-driven fashion. However, machine-learning methods typically require large amounts of training data as well as computational resources. In the past this has largely limited their application to fMRI experiments involving small sets of stimulus categories and small regions of interest in the brain. By contrast, the present study compares several classification algorithms known as Nearest Neighbour (NN, Gaussian Naïve Bayes (GNB, and (regularised Linear Discriminant Analysis (LDA in terms of their classification accuracy in discriminating the global fMRI response patterns evoked by a large number of naturalistic visual stimuli presented as a movie.Results show that LDA regularised by principal component analysis (PCA achieved high classification accuracies, above 90% on average for single fMRI volumes acquired 2s apart during a 300s movie (chance level 0.7% = 2s/300s. The largest source of classification errors were autocorrelations in the BOLD signal compounded by the similarity of consecutive stimuli. All classifiers performed best when given input features from a large region of interest comprising around 25% of the voxels that responded significantly to the visual stimulus. Consistent with this, the most informative principal components represented widespread distributions of co-activated brain regions that were similar between subjects and may represent functional networks. In light of these
Rasooly, Reuven; Hernlem, Bradley; He, Xiaohua; Friedman, Mendel
2013-08-14
Aflatoxin-producing fungi contaminate food and feed during pre-harvest, storage and processing periods. Once consumed, aflatoxins (AFs) accumulate in tissues, causing illnesses in animals and humans. Most human exposure to AF seems to be a result of consumption of contaminated plant and animal products. The policy of blending and dilution of grain containing higher levels of aflatoxins with uncontaminated grains for use in animal feed implicitly assumes that the deleterious effects of low levels of the toxins are linearly correlated to concentration. This assumption may not be justified, since it involves extrapolation of these nontoxic levels in feed, which are not of further concern. To develop a better understanding of the significance of low dose effects, in the present study, we developed quantitative methods for the detection of biologically active aflatoxin B₁ (AFB1) in Vero cells by two independent assays: the green fluorescent protein (GFP) assay, as a measure of protein synthesis by the cells, and the microculture tetrazolium (MTT) assay, as a measure of cell viability. The results demonstrate a non-linear dose-response relationship at the cellular level. AFB1 at low concentrations has an opposite biological effect to higher doses that inhibit protein synthesis. Additional studies showed that heat does not affect the stability of AFB1 in milk and that the Vero cell model can be used to determine the presence of bioactive AFB1 in spiked beef, lamb and turkey meat. The implication of the results for the cumulative effects of low amounts of AFB1 in numerous foods is discussed.
Directory of Open Access Journals (Sweden)
Mendel Friedman
2013-08-01
Full Text Available Aflatoxin-producing fungi contaminate food and feed during pre-harvest, storage and processing periods. Once consumed, aflatoxins (AFs accumulate in tissues, causing illnesses in animals and humans. Most human exposure to AF seems to be a result of consumption of contaminated plant and animal products. The policy of blending and dilution of grain containing higher levels of aflatoxins with uncontaminated grains for use in animal feed implicitly assumes that the deleterious effects of low levels of the toxins are linearly correlated to concentration. This assumption may not be justified, since it involves extrapolation of these nontoxic levels in feed, which are not of further concern. To develop a better understanding of the significance of low dose effects, in the present study, we developed quantitative methods for the detection of biologically active aflatoxin B1 (AFB1 in Vero cells by two independent assays: the green fluorescent protein (GFP assay, as a measure of protein synthesis by the cells, and the microculture tetrazolium (MTT assay, as a measure of cell viability. The results demonstrate a non-linear dose-response relationship at the cellular level. AFB1 at low concentrations has an opposite biological effect to higher doses that inhibit protein synthesis. Additional studies showed that heat does not affect the stability of AFB1 in milk and that the Vero cell model can be used to determine the presence of bioactive AFB1 in spiked beef, lamb and turkey meat. The implication of the results for the cumulative effects of low amounts of AFB1 in numerous foods is discussed.
Prosperi, Mattia C F; Altmann, Andre; Rosen-Zvi, Michal; Aharoni, Ehud; Borgulya, Gabor; Bazso, Fulop; Sönnerborg, Anders; Schülter, Eugen; Struck, Daniel; Ulivi, Giovanni; Vandamme, Anne-Mieke; Vercauteren, Jurgen; Zazzi, Maurizio
2009-01-01
The extreme flexibility of the HIV type-1 (HIV-1) genome makes it challenging to build the ideal antiretroviral treatment regimen. Interpretation of HIV-1 genotypic drug resistance is evolving from rule-based systems guided by expert opinion to data-driven engines developed through machine learning methods. The aim of the study was to investigate linear and non-linear statistical learning models for classifying short-term virological outcome of antiretroviral treatment. To optimize the model, different feature selection methods were considered. Robust extra-sample error estimation and different loss functions were used to assess model performance. The results were compared with widely used rule-based genotypic interpretation systems (Stanford HIVdb, Rega and ANRS). A set of 3,143 treatment change episodes were extracted from the EuResist database. The dataset included patient demographics, treatment history and viral genotypes. A logistic regression model using high order interaction variables performed better than rule-based genotypic interpretation systems (accuracy 75.63% versus 71.74-73.89%, area under the receiver operating characteristic curve [AUC] 0.76 versus 0.68-0.70) and was equivalent to a random forest model (accuracy 76.16%, AUC 0.77). However, when rule-based genotypic interpretation systems were coupled with additional patient attributes, and the combination was provided as input to the logistic regression model, the performance increased significantly, becoming comparable to the fully data-driven methods. Patient-derived supplementary features significantly improved the accuracy of the prediction of response to treatment, both with rule-based and data-driven interpretation systems. Fully data-driven models derived from large-scale data sources show promise as antiretroviral treatment decision support tools.
Benson, A. J.; Barnes, G. R.
1973-01-01
Human subjects were exposed to a linear acceleration vector that rotated in the transverse plane of the skull without angular counterrotation. Lateral eye movements showed a sinusoidal change in slow phase velocity and an asymmetry or bias in the same direction as vector rotation. A model is developed that attributes the oculomotor response to otolithic mechanisms. It is suggested that the bias component is the manifestation of torsion of the statoconial plaque relative to the base of the utricular macula and that the sinusoidal component represents the translational oscillation of the statoconia. The model subsumes a hypothetical neural mechanism which allows x- and y-axis accelerations to be resolved. Derivation of equations of motion for the statoconial plaque in torsion and translation, which take into account forces acting in shear and normal to the macula, yield estimates of bias and sinusoidal components that are in qualitative agreement with the diverse experimental findings.
Frankel, A.D.; Carver, D.L.; Williams, R.A.
2002-01-01
We used recordings of the M 6.8 Nisqually earthquake and its ML 3.4 aftershock to study site response and basin effects for 35 locations in Seattle, Washington. We determined site amplification from Fourier spectral ratios of the recorded horizontal ground motions, referenced to a soft-rock site. Soft-soil sites (generally National Earthquake Hazard Reduction Program [NEHRP] class E) on artificial fill and young alluvium have the largest 1-Hz amplifications (factors of 3-7) for both the mainshock and aftershock. These amplifications are correlated with areas of higher damage from the mainshock to major buildings and liquefaction. There are several indications of nonlinear response at the soft-soil sites for the mainshock ground motions, despite relatively modest peak accelerations in the S waves of 15%-22%g. First, the mainshock spectral ratios do not show amplification at 2-8 Hz as do the aftershock spectral ratios. Spectral peaks at frequencies below 2 Hz generally occur at lower frequencies for the mainshock spectral ratios than for the aftershock ratios. At one soft-soil site, there is a clear shift of the resonant frequency to a lower frequency for the mainshock compared with the aftershock. The frequency of this resonance increases in the coda of the mainshock record, indicating that the site response during the weaker motions of the coda is more linear than that of the initial S wave. Three of the soft-soil sites display cusped, one-sided mainshock accelerograms after the S wave. These soft-soil sites also show amplification at 10-20 Hz in the S wave, relative to the rock site, that is not observed for the aftershock. The cusped waveforms and 10-20-Hz amplification are symptomatic of nonlinear response at the soft-soil sites. These sites had nearby liquefaction. The largest amplifications for 0.5 Hz occur at soft-soil sites on the southern portion of the Seattle Basin. Stiff-soil sites (NEHRP classes D and C) on Pleistocene-age glacial deposits display
Heller, M; Kumar, V V; Pabst, A; Brieger, J; Al-Nawas, B; Kämmerer, P W
2018-02-01
Biomimetic surface modifications of titanium (Ti) implants using the Arg-Gly-Asp-sequence (RGD) are promising to accelerate bone healing in cases of medical implants. Therefore, we compared the impact of linear and cyclic RGD (l- and c-RGD) covalently coupled onto Ti surfaces on the osseous response in vitro and in vivo. In vitro, osteoblasts' behavior on different surfaces (unmodified, amino-silanized [APTES], l- and c-RGD) was analysed regarding adhesion (fluorescence microscopy), proliferation (resazurin stain) and differentiation (reverse transcription polymerase chain reaction on alkaline phosphatase and osteocalcin). In vivo, osteosynthesis screws (unmodified n = 8, l-RGD n = 8, c-RGD n = 8) were inserted into the proximal tibiae of 12 rabbits and evaluated for bone growth parameters (bone implant contact [%] and vertical bone apposition [VBA;%]) at 3 and 6 weeks. In vitro, c- as well as l-RGD surfaces stimulated osteoblasts' adherence, proliferation and differentiation in a similar manner, with only subtle evidence of superiority of the c-RGD modifications. In vivo, c-RGD-modifications led to a significantly increased VBA after 3 and 6 weeks. Thus, coating with c-RGD appears to play an important role influencing osteoblasts' behaviour in vitro but especially in vivo. These findings can be applied prospectively to implantable biomaterials with hypothetically improved survival and success rates. © 2017 Wiley Periodicals Inc. J Biomed Mater Res Part A: 106A: 419-427, 2018. © 2017 Wiley Periodicals, Inc.
Variational method for second-order properties in atoms and molecules
Energy Technology Data Exchange (ETDEWEB)
Bendazzoli, G.L. (Bologna Univ. (Italy)); Evangelisti, S. (Bologna Univ. (Italy). Ist. di Fisica); Fano, G.; Ortolani, F. (Bologna Univ. (Italy). Ist. di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy))
1980-02-11
Second-order properties are computed by diagonalizing a perturbed Hamiltonian in a three-dimensional linear space L. The choice of the basis vectors generating L is suggested by the coupled perturbed Hartree-Fock (CPHF) method. A test numerical computation on the dipole polarizability of the H/sub 2/ molecule is presented. The method can be considered as an improvement of the CPHF method.
Spassova, Maria A; Miller, David J; Eastmond, David A; Nikolova, Nadejda S; Vulimiri, Suryanarayana V; Caldwell, Jane; Chen, Chao; White, Paul D
2013-01-01
Mutagenic agents have long been inferred to act through low-dose linear, nonthreshold processes. However, there is debate about this assumption, with various studies interpreting datasets as showing thresholds for DNA damage and mutation. We have applied rigorous statistical analyses to investigate the shape of dose-response relationships for a series of in vitro and in vivo genotoxicity studies using potassium bromate (KBrO(3) ), a water ozonation byproduct that is bioactivated to a reactive species causing oxidative damage to DNA. We analyzed studies of KBrO(3) genotoxicity where no-effect/threshold levels were reported as well as other representative datasets. In all cases, the data were consistent with low-dose linear models. In the majority of cases, the data were fit either by a linear (straight line) model or a model which was linear at low doses and showed a saturation-like downward curvature at high doses. Other datasets with apparent upward curvature were still adequately represented by models that were linear at low dose. Sensitivity analysis of datasets showing upward curvature revealed that both low-dose linear and nonlinear models provide adequate fits. Additionally, a simple biochemical model of selected key processes in bromate-induced DNA damage was developed and illustrated a situation where response for early primary events suggested an apparent threshold while downstream events were linear. Overall, the statistical analyses of DNA damage and mutations induced by KBrO(3) are consistent with a low-dose linear response and do not provide convincing evidence for the presence of a threshold. Copyright © 2012 Wiley Periodicals, Inc.
DEFF Research Database (Denmark)
Ganziy, Denis; Rose, Bjarke; Bang, Ole
2016-01-01
We evaluate whether 850 nm fiber Bragg grating (FBG) sensor systems can use low-cost 1550 nm telecom fibers; in other words, how detrimental the influence of higher-order modes is to the polarization stability and linearity of the strain and temperature response. We do this by comparing...... polarization sensitivity of a few-mode 850 nm FBG sensor to a strictly single-mode 850 nm FBG sensor system using 850 nm single-mode fibers. We also compare the performance of the FBGs in strain and temperature tests. Our results show that the polarization stability and the linearity of the response degrade...
AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3n (n = 2-6
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Herudi Kandau
2010-06-01
Full Text Available Hydrogen bonded neutral clusters of ammonia, (NH3n (n = 2-6, have been theoretically investigated employing the D95++(d,p (and wherever necessary, higher basis sets at the Hartree-Fock (HF level as well as with second-order Møller-Plesset (MP2 perturbation theory. While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal, but nonzero dipole moments. The (NH3n linear clusters are seen to be chemically softer than the corresponding cyclic ones. Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, Møller-Plesset
Widyaningsih, Yekti; Saefuddin, Asep; Notodiputro, Khairil A.; Wigena, Aji H.
2012-05-01
The objective of this research is to build a nested generalized linear mixed model using an ordinal response variable with some covariates. There are three main jobs in this paper, i.e. parameters estimation procedure, simulation, and implementation of the model for the real data. At the part of parameters estimation procedure, concepts of threshold, nested random effect, and computational algorithm are described. The simulations data are built for 3 conditions to know the effect of different parameter values of random effect distributions. The last job is the implementation of the model for the data about poverty in 9 districts of Java Island. The districts are Kuningan, Karawang, and Majalengka chose randomly in West Java; Temanggung, Boyolali, and Cilacap from Central Java; and Blitar, Ngawi, and Jember from East Java. The covariates in this model are province, number of bad nutrition cases, number of farmer families, and number of health personnel. In this modeling, all covariates are grouped as ordinal scale. Unit observation in this research is sub-district (kecamatan) nested in district, and districts (kabupaten) are nested in province. For the result of simulation, ARB (Absolute Relative Bias) and RRMSE (Relative Root of mean square errors) scale is used. They show that prov parameters have the highest bias, but more stable RRMSE in all conditions. The simulation design needs to be improved by adding other condition, such as higher correlation between covariates. Furthermore, as the result of the model implementation for the data, only number of farmer family and number of medical personnel have significant contributions to the level of poverty in Central Java and East Java province, and only district 2 (Karawang) of province 1 (West Java) has different random effect from the others. The source of the data is PODES (Potensi Desa) 2008 from BPS (Badan Pusat Statistik).
Wang, Zhi; Xiao, Bangding; Song, Lirong; Wang, Chunbo; Zhang, Junqian
2012-08-30
Microcystin-LR (MCLR) and linear alkylbenzene sulfonate (LAS) are commonly found in eutrophic lakes due to toxic cyanobacterial blooms and exogenous organic compounds pollution. However, the ecotoxicological risk of their combination in the aquatic environment is unknown. This study investigated the effects of MCLR, LAS and their mixture on duckweed (Lemna minor) growth and physiological responses. MCLR accumulation in duckweed, with or without LAS, was also examined. Growth of duckweed and chlorophyll-a contents were significantly reduced after 8d exposure to high concentrations of MCLR (≥ 3 μg/ml), LAS (≥ 20 μg/ml) and their mixture (≥ 3+10 μg/ml). After 2d of exposure, superoxide dismutase activity and glutathione content in duckweed increased with increasing concentrations of MCLR, LAS and their mixture, with a significant difference observable after 8d of exposure. When MCLR and LAS concentrations were lower (≤ 0.1+1 μg/ml), the interaction of them is synergistic, but when the concentrations were higher, the synergy was weak. MC accumulation was much higher at 2d than at 8d when duckweed was exposed to lower concentrations of MCLR (≤ 3 μg/ml) or MCLR-LAS (≤ 3+10 μg/ml). Furthermore, LAS significantly enhanced the accumulation of MCLR in duckweed, even with LAS concentrations as low as 0.3 μg/ml (environmental concentration), indicating that greater negative ecological risks and higher MCLR phytoremediation potentials of duckweed might occur in MCLR-LAS-concomitant water. Copyright © 2012 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Studnicki, M.; Mądry, W.; Noras, K.; Wójcik-Gront, E.; Gacek, E.
2016-11-01
The main objectives of multi-environmental trials (METs) are to assess cultivar adaptation patterns under different environmental conditions and to investigate genotype by environment (G×E) interactions. Linear mixed models (LMMs) with more complex variance-covariance structures have become recognized and widely used for analyzing METs data. Best practice in METs analysis is to carry out a comparison of competing models with different variance-covariance structures. Improperly chosen variance-covariance structures may lead to biased estimation of means resulting in incorrect conclusions. In this work we focused on adaptive response of cultivars on the environments modeled by the LMMs with different variance-covariance structures. We identified possible limitations of inference when using an inadequate variance-covariance structure. In the presented study we used the dataset on grain yield for 63 winter wheat cultivars, evaluated across 18 locations, during three growing seasons (2008/2009-2010/2011) from the Polish Post-registration Variety Testing System. For the evaluation of variance-covariance structures and the description of cultivars adaptation to environments, we calculated adjusted means for the combination of cultivar and location in models with different variance-covariance structures. We concluded that in order to fully describe cultivars adaptive patterns modelers should use the unrestricted variance-covariance structure. The restricted compound symmetry structure may interfere with proper interpretation of cultivars adaptive patterns. We found, that the factor-analytic structure is also a good tool to describe cultivars reaction on environments, and it can be successfully used in METs data after determining the optimal component number for each dataset. (Author)
Directory of Open Access Journals (Sweden)
Marcin Studnicki
2016-06-01
Full Text Available The main objectives of multi-environmental trials (METs are to assess cultivar adaptation patterns under different environmental conditions and to investigate genotype by environment (G×E interactions. Linear mixed models (LMMs with more complex variance-covariance structures have become recognized and widely used for analyzing METs data. Best practice in METs analysis is to carry out a comparison of competing models with different variance-covariance structures. Improperly chosen variance-covariance structures may lead to biased estimation of means resulting in incorrect conclusions. In this work we focused on adaptive response of cultivars on the environments modeled by the LMMs with different variance-covariance structures. We identified possible limitations of inference when using an inadequate variance-covariance structure. In the presented study we used the dataset on grain yield for 63 winter wheat cultivars, evaluated across 18 locations, during three growing seasons (2008/2009-2010/2011 from the Polish Post-registration Variety Testing System. For the evaluation of variance-covariance structures and the description of cultivars adaptation to environments, we calculated adjusted means for the combination of cultivar and location in models with different variance-covariance structures. We concluded that in order to fully describe cultivars adaptive patterns modelers should use the unrestricted variance-covariance structure. The restricted compound symmetry structure may interfere with proper interpretation of cultivars adaptive patterns. We found, that the factor-analytic structure is also a good tool to describe cultivars reaction on environments, and it can be successfully used in METs data after determining the optimal component number for each dataset.
Directory of Open Access Journals (Sweden)
Dropkin Greg
2007-01-01
Full Text Available Abstract Background Analyses of Japanese A-bomb survivors' cancer mortality risks are used to establish recommended annual dose limits, currently set at 1 mSv (public and 20 mSv (occupational. Do radiation doses below 20 mSv have significant impact on cancer mortality in Japanese A-bomb survivors, and is the dose-response linear? Methods I analyse stomach, liver, lung, colon, uterus, and all-solid cancer mortality in the 0 – 20 mSv colon dose subcohort of the 1950–90 (grouped mortality cohort, by Poisson regression using a time-lagged colon dose to detect latency, while controlling for gender, attained age, and age-at-exposure. I compare linear and non-linear models, including one adapted from the cellular bystander effect for α particles. Results With a lagged linear model, Excess Relative Risk (ERR for the liver and all-solid cancers is significantly positive and several orders of magnitude above extrapolations from the Life Span Study Report 12 analysis of the full cohort. Non-linear models are strongly superior to the linear model for the stomach (latency 11.89 years, liver (36.90, lung (13.60 and all-solid (43.86 in fitting the 0 – 20 mSv data and show significant positive ERR at 0.25 mSv and 10 mSv lagged dose. The slope of the dose-response near zero is several orders of magnitude above the slope at high doses. Conclusion The standard linear model applied to the full 1950–90 cohort greatly underestimates the risks at low doses, which are significant when the 0 – 20 mSv subcohort is modelled with latency. Non-linear models give a much better fit and are compatible with a bystander effect.
Gong, Zhaoyuan; Walls, Jamie D
2016-10-28
In this work, we examine the application of linear response theory to the problem of low-power excitation in inhomogeneously broadened spin systems when the strength of the radiofrequency (RF) pulse, νRF, is smaller than the inhomogeneous linewidth. Even for small overall excitations [Θ = 2πνRFTp ≪ 1 where Tp is the RF pulse length], linear response theory is shown to break down for spins with resonance frequencies that are on the order of νRF, which is due to the fact that the RF interaction cannot be treated as a small perturbation in this case. This breakdown in linear response theory can be partially corrected for by enforcing unitarity in the linear response. Furthermore, the nature of the spin echo generated by a πX-pulse applied immediately after a low-power pulse is investigated. Numerical calculations and experiments performed in an inhomogeneously broadened H2O/D2O solution confirm the theoretical predictions presented in this work.
Sota, Shigetoshi; Tohyama, Takami; Brazovskii, Serguei
2012-02-01
The optical response of organic compounds has been attracting much attention. The one of the reasons is the huge non-linear and ultrafast optical response [K. Yamamoto et. al., J. Phys. Soc. Jpn. 77, 074709(2008)]. In order to investigate such optical properties, we carry out dynamical DMRG calculations to obtain optical responses in the 1/4-filled one-dimensional Hubbard model including the nearest neighbor Coulomb interaction and the alternating electron hopping. The charge gap [S. Nishimoto, M. Takahashi, and Y. Ohta, J. Phys. Soc. Jpn. 69, 1594(2000)] and the bound state [H. Benthien and E. Jeckelmann, Eur. Phys. J. B 44, 287(2005)] in this model have been discussed based on DMRG calculations. In the present study, we introduce an alternating on-site potential giving the polarization in the system into the dimerized Hubbard model, which breaks the reflection symmetry of the system. In this talk, we discuss the obtained linear and the 2nd order non-linear optical susceptibility in order to make a prediction for non-linear optical experiments in the future.
Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study
Energy Technology Data Exchange (ETDEWEB)
Steinkasserer, Lukas Eugen Marsoner, E-mail: marsoner@zedat.fu-berlin.de [Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin (Germany); MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, P.O. Box 600, 6140 Wellington (New Zealand); Gaston, Nicola [MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, P.O. Box 600, 6140 Wellington (New Zealand); Paulus, Beate [Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin (Germany)
2015-04-21
Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.
DEFF Research Database (Denmark)
Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter
2012-01-01
We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations. T...
Dich, Nadya; Doan, Stacey N; Kivimäki, Mika; Kumari, Meena; Rod, Naja Hulvej
2014-11-01
Previous research suggests that high levels of negative emotions may affect health. However, it is likely that the absence of an emotional response following stressful events may also be problematic. Accordingly, we investigated whether a non-linear association exists between negative emotional response to major life events and allostatic load, a multisystem indicator of physiological dysregulation. Study sample was 6764 British civil service workers from the Whitehall II cohort. Negative emotional response was assessed by self-report at baseline. Allostatic load was calculated using cardiovascular, metabolic and immune function biomarkers at three clinical follow-up examinations. A non-linear association between negative emotional response and allostatic load was observed: being at either extreme end of the distribution of negative emotional response increased the risk of physiological dysregulation. Allostatic load also increased with age, but the association between negative emotional response and allostatic load remained stable over time. These results provide evidence for a more nuanced understanding of the role of negative emotions in long-term physical health. Copyright © 2014 Elsevier Ltd. All rights reserved.
Hernández, S. A.; Cano, M. E.; Torres-Arenas, J.
2014-11-01
Currently the absorption of electromagnetic radiation by magnetic nanoparticles is studied for biomedical applications of cancer thermotherapy. Several experiments are conduced following the framework of the Rosensweig model, in order to estimate their specific absorption rate. Nevertheless, this linear approximation involves strong simplifications which constrain their accuracy and validity range. The main aim of this work is to incorporate the deviation of the sphericity assumption in particles shapes, to improve the determination of their specific absorption rate. The correction to the effective particles volume is computed as a measure of the apparent amount of magnetic material, interacting with the external AC magnetic field. Preliminary results using the physical properties of Fe3O4 nanoparticles, exhibit an important correction in their estimated specific absorption rate, as a function of the apparent mean particles radius. Indeed, we have observed using a small deviation (6% of the apparent radius), up to 40% of the predicted specific absorption rate by the Rosensweig linear approximation.
Energy Technology Data Exchange (ETDEWEB)
Hernández S, A., E-mail: h.s.alfonso@gmail.com, E-mail: meduardo2001@hotmail.com; Cano, M. E., E-mail: h.s.alfonso@gmail.com, E-mail: meduardo2001@hotmail.com [Centro Universitario de la Ciénega, Universidad de Guadalajara, Ocotlán, Jalisco (Mexico); Torres-Arenas, J., E-mail: torresare@gmail.com [Division de Ciencias e Ingenierías, Universidad de Guanajuato, León, Guanajuato (Mexico)
2014-11-07
Currently the absorption of electromagnetic radiation by magnetic nanoparticles is studied for biomedical applications of cancer thermotherapy. Several experiments are conduced following the framework of the Rosensweig model, in order to estimate their specific absorption rate. Nevertheless, this linear approximation involves strong simplifications which constrain their accuracy and validity range. The main aim of this work is to incorporate the deviation of the sphericity assumption in particles shapes, to improve the determination of their specific absorption rate. The correction to the effective particles volume is computed as a measure of the apparent amount of magnetic material, interacting with the external AC magnetic field. Preliminary results using the physical properties of Fe3O4 nanoparticles, exhibit an important correction in their estimated specific absorption rate, as a function of the apparent mean particles radius. Indeed, we have observed using a small deviation (6% of the apparent radius), up to 40% of the predicted specific absorption rate by the Rosensweig linear approximation.
Galvez-Romero, Guillermo; Salas-Rojas, Mónica; Pompa-Mera, Ericka N; Chávez-Rueda, Karina; Aguilar-Setién, Álvaro
2017-11-27
Rabies DNA vaccines based on full-length glycoprotein (G) induce virus neutralizing antibody (VNA) responses and protect against the virus challenge. Although conformational epitopes of G are the main target of VNAs, some studies have shown that a polypeptide linear epitope G5 is also able to induce VNAs. However, a G5 DNA vaccine has not been explored. While multiple doses of DNA vaccines are required in order to confer a protective immune response, this could be overcome by the inclusion of C3d-P28, a molecular adjuvant is know to improve the antibody response in several anti-viral vaccine models. To induce and enhance the immune response against rabies in mice, we evaluated two DNA vaccines based on the linear epitope G5 of Rabies Virus (RABV) glycoprotein (pVaxG5 vaccine) and another vaccine consisting of G5 fused to the molecular adjuvant C3d-P28 (pVaxF1 vaccine). VNA responses were measured in mice immunized with both vaccines. The VNA levels from the group immunized with pVaxG5 decreased gradually, while those from the group vaccinated with pVaxF1 remained high throughout the experimental study. After challenge with 22 LD50 of the Challenge Virus Strain (CVS), the survival rate of mice immunized with pVaxG5 and pVaxF1 was increased by 27% and 50% respectively, in comparison to the PBS group. Furthermore, the in vitro proliferation of anti-rabies specific spleen CD4+ and CD8+ T cells from mice immunized with pVaxF1 was observed. Collectively, these results suggest that the linear G5 epitope is a potential candidate vaccine. Furthermore, the addition of a C3d-P28 adjuvant contributed to enhanced protection, the sustained production of VNAs, and a specific T-cell proliferative response. Copyright © 2017 Elsevier Ltd. All rights reserved.
Bazzoli, Caroline; Retout, Sylvie; Mentré, France
2009-06-30
We focus on the Fisher information matrix used for design evaluation and optimization in nonlinear mixed effects multiple response models. We evaluate the appropriateness of its expression computed by linearization as proposed for a single response model. Using a pharmacokinetic-pharmacodynamic (PKPD) example, we first compare the computation of the Fisher information matrix with approximation to one derived from the observed matrix on a large simulation using the stochastic approximation expectation-maximization algorithm (SAEM). The expression of the Fisher information matrix for multiple responses is also evaluated by comparison with the empirical information obtained through a replicated simulation study using the first-order linearization estimation methods implemented in the NONMEM software (first-order (FO), first-order conditional estimate (FOCE)) and the SAEM algorithm in the MONOLIX software. The predicted errors given by the approximated information matrix are close to those given by the information matrix obtained without linearization using SAEM and to the empirical ones obtained with FOCE and SAEM. The simulation study also illustrates the accuracy of both FOCE and SAEM estimation algorithms when jointly modelling multiple responses and the major limitations of the FO method. This study highlights the appropriateness of the approximated Fisher information matrix for multiple responses, which is implemented in PFIM 3.0, an extension of the R function PFIM dedicated to design evaluation and optimization. It also emphasizes the use of this computing tool for designing population multiple response studies, as for instance in PKPD studies or in PK studies including the modelling of the PK of a drug and its active metabolite. Copyright (c) 2009 John Wiley & Sons, Ltd.
Bozkaya, Uǧur
2014-09-01
General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller-Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.
Saccomandi, Paola; Varalda, Ambra; Gassino, Riccardo; Tosi, Daniele; Massaroni, Carlo; Caponero, Michele A.; Pop, Raoul; Korganbayev, Sanzhar; Perrone, Guido; Diana, Michele; Vallan, Alberto; Costamagna, Guido; Marescaux, Jacques; Schena, Emiliano
2017-09-01
The response of a fiber optic sensor [linearly chirped fiber Bragg grating (LCFBG)] to a linear thermal gradient applied on its sensing length (i.e., 1.5 cm) has been investigated. After these bench tests, we assessed their feasibility for temperature monitoring during thermal tumor treatment. In particular, we performed experiments during ex vivo laser ablation (LA) in pig liver and in vivo thermal ablation in animal models (pigs). We investigated the following: (i) the relationship between the full width at half maximum of the LCFBG spectrum and the temperature difference among the extremities of the LCFBG and (ii) the relationship between the mean spectrum wavelength and the mean temperature acting on the LCFBG sensing area. These relationships showed a linear trend during both bench tests and LA in animal models. Thermal sensitivity was significant although different values were found with regards to bench tests and animal experiments. The linear trend and significant sensitivity allow hypothesizing a future use of this kind of sensor to monitor both temperature gradient and mean temperature within a tissue undergoing thermal treatment.
Russ, Nicholas J; Crawford, T Daniel
2008-06-21
An approach is described for selecting local-correlation orbital domains appropriate for computing response properties such as optical rotation using frequency-dependent coupled-cluster linear-response theory. This scheme is an extension of our earlier idea [N. J. Russ and T. D. Crawford, Chem. Phys. Lett., 2004, 400, 104] based on an atom-by-atom decomposition of the coupled-perturbed Hartree-Fock (CPHF) response of the component molecular orbitals to external electric and magnetic fields. We have applied this domain-selection scheme to a series of chiral molecules, including pseudo-linear structures (hydrogen molecule helices, fluoroalkanes, and [n]triangulanes), cage-like structures (beta-pinene, methylnorbornanone, and bisnoradamantan-2-one), and aromatic rings (1-phenylethanol). We find that the crossover points between the canonical- and local-correlation approaches are larger than for the conventional Boughton-Pulay domain scheme, in agreement with our earlier analysis of dipole-polarizabilities. Localization errors are reasonably small (a few percent) for pseudo-linear structures with domain sizes of approximately six to eight atoms. Cage-like molecules are significantly more problematic, requiring natural domain sizes of ten or more to obtain the most reliable localization errors.
Chen, Qingxia; Ibrahim, Joseph G
2014-07-01
Multiple Imputation, Maximum Likelihood and Fully Bayesian methods are the three most commonly used model-based approaches in missing data problems. Although it is easy to show that when the responses are missing at random (MAR), the complete case analysis is unbiased and efficient, the aforementioned methods are still commonly used in practice for this setting. To examine the performance of and relationships between these three methods in this setting, we derive and investigate small sample and asymptotic expressions of the estimates and standard errors, and fully examine how these estimates are related for the three approaches in the linear regression model when the responses are MAR. We show that when the responses are MAR in the linear model, the estimates of the regression coefficients using these three methods are asymptotically equivalent to the complete case estimates under general conditions. One simulation and a real data set from a liver cancer clinical trial are given to compare the properties of these methods when the responses are MAR.
Faraway, Julian J
2014-01-01
A Hands-On Way to Learning Data AnalysisPart of the core of statistics, linear models are used to make predictions and explain the relationship between the response and the predictors. Understanding linear models is crucial to a broader competence in the practice of statistics. Linear Models with R, Second Edition explains how to use linear models in physical science, engineering, social science, and business applications. The book incorporates several improvements that reflect how the world of R has greatly expanded since the publication of the first edition.New to the Second EditionReorganiz
Said-Houari, Belkacem
2017-01-01
This self-contained, clearly written textbook on linear algebra is easily accessible for students. It begins with the simple linear equation and generalizes several notions from this equation for the system of linear equations and introduces the main ideas using matrices. It then offers a detailed chapter on determinants and introduces the main ideas with detailed proofs. The third chapter introduces the Euclidean spaces using very simple geometric ideas and discusses various major inequalities and identities. These ideas offer a solid basis for understanding general Hilbert spaces in functional analysis. The following two chapters address general vector spaces, including some rigorous proofs to all the main results, and linear transformation: areas that are ignored or are poorly explained in many textbooks. Chapter 6 introduces the idea of matrices using linear transformation, which is easier to understand than the usual theory of matrices approach. The final two chapters are more advanced, introducing t...
Directory of Open Access Journals (Sweden)
S. C. Buchert
2008-09-01
Full Text Available Observations by the EISCAT Svalbard radar show that electron temperatures T_{e} in the cusp electrojet reach up to about 4000 K. The heat is tapped and converted from plasma convection in the near Earth space by a Pedersen current that is carried by electrons due to the presence of irregularities and their demagnetising effect. The heat is transfered to the neutral gas by collisions. In order to enhance T_{e} to such high temperatures the maximally possible dissipation at 50% demagnetisation must nearly be reached. The effective Pedersen conductances are found to be enhanced by up to 60% compared to classical values. Conductivities and conductances respond significantly to variations of the electric field strength E, and "Ohm's law" for the ionosphere becomes non-linear for large E.
Stoll, R R
1968-01-01
Linear Algebra is intended to be used as a text for a one-semester course in linear algebra at the undergraduate level. The treatment of the subject will be both useful to students of mathematics and those interested primarily in applications of the theory. The major prerequisite for mastering the material is the readiness of the student to reason abstractly. Specifically, this calls for an understanding of the fact that axioms are assumptions and that theorems are logical consequences of one or more axioms. Familiarity with calculus and linear differential equations is required for understand
Linear Algebra and Linear Models
Indian Academy of Sciences (India)
This monograph provides an introduction to the basic aspects of the theory oflinear estima- tion and that of testing linear hypotheses. The primary objective is to provide a basic knowledge of analysis of linear models to advanced undergraduate or first year Master's students. The second edition virtually covers the same ...
Franchini, Emerson; Branco, Braulio M; Agostinho, Marcus F; Calmet, Michel; Candau, Robin
2015-02-01
To determine the most effective strength periodization model is important to improve judo athletes' performance. Thus, the aim of this study was to compare the effects of linear and daily undulating periodized resistance training on anthropometrical, strength, and judo-specific performance. For this, 13 adult male judo athletes (LP = 6 and DUP = 7) completed a 8-week training program concomitantly to a typical judo training program. Athletes were submitted to a physical fitness test battery, before and after 8 weeks of training, consisting of: (a) maximal strength evaluation: bench press, squat, and row exercises 1 repetition maximum (1RM) tests, and handgrip maximal isometric strength; (b) power evaluation: standing long jump test; (c) strength endurance evaluation: dynamic and isometric chin-up tests gripping the judogi; (d) anthropometry measurements: body mass, height, skinfold thickness and circumferences; (e) judo-specific fitness: performance during the Special Judo Fitness Test (SJFT); (f) match simulation: three 5-minute judo match simulations separated by 15-minute passive recovery. Eight weeks of linear and undulating strength training protocols induced similar significant (P ≤ 0.05) decreases in skinfold thicknesses (-6.5%) and increases in flexed arm (2.0%) and forearm (1.8%) circumferences, maximal isometric handgrip strength (4.6% and 6.1% for right and left hands, respectively), isometric strength endurance chin-up performance gripping the judogi (18.9%), maximal dynamic strength for row (11.5%), bench press (11.6%) and squat exercises (7.1%), total weight lifted at 70% 1RM for bench press (15.1%) and squat (9.6%) exercises, number of throws during sets B (3.1%) and C (9.5%) of the SJFT (resulting in increased total number of throws, 5.5%), and decreased index in this test, -4.2%). However, no changes were observed in the physiological, rating of perceived exertion, or technical actions during 3 match simulations. Thus, it seems that the short
Zhang, Tingting; Pham, Minh; Sun, Jianhui; Yan, Guofen; Li, Huazhang; Sun, Yinge; Gonzalez, Marlen Z; Coan, James A
2017-12-26
The focus of this paper is on evaluating brain responses to different stimuli and identifying brain regions with different responses using multi-subject, stimulus-evoked functional magnetic resonance imaging (fMRI) data. To jointly model many brain voxels' responses to designed stimuli, we present a new low-rank multivariate general linear model (LRMGLM) for stimulus-evoked fMRI data. The new model not only is flexible to characterize variation in hemodynamic response functions (HRFs) across different regions and stimulus types, but also enables information "borrowing" across voxels and uses much fewer parameters than typical nonparametric models for HRFs. To estimate the proposed LRMGLM, we introduce a new penalized optimization function, which leads to temporally and spatially smooth HRF estimates. We develop an efficient optimization algorithm to minimize the optimization function and identify the voxels with different responses to stimuli. We show that the proposed method can outperform several existing voxel-wise methods by achieving both high sensitivity and specificity. We apply the proposed method to the fMRI data collected in an emotion study, and identify anterior dACC to have different responses to a designed threat and control stimuli. Copyright © 2017. Published by Elsevier Inc.
Makino, Kotaro; Saito, Yuta; Fons, Paul; Kolobov, Alexander V; Nakano, Takashi; Tominaga, Junji; Hase, Muneaki
2016-01-25
Optical excitation of matter with linearly-polarized femtosecond pulses creates a transient non-equilibrium lattice displacement along a certain direction. Here, the pump and probe pulse polarization dependence of the photo-induced ultrafast lattice dynamics in (GeTe)2/(Sb2Te3)4 interfacial phase change memory material is investigated under obliquely incident conditions. Drastic pump polarization dependence of the coherent phonon amplitude is observed when the probe polarization angle is parallel to the c-axis of the sample, while the pump polarization dependence is negligible when the probe polarization angle is perpendicular to the c-axis. The enhancement of phonon oscillation amplitude due to pump polarization rotation for a specific probe polarization angle is only found in the early time stage (≤2 ps). These results indicate that the origin of the pump and probe polarization dependence is dominantly attributable to the anisotropically-formed photo-excited carriers which cause the directional lattice dynamics.
Liesen, Jörg
2015-01-01
This self-contained textbook takes a matrix-oriented approach to linear algebra and presents a complete theory, including all details and proofs, culminating in the Jordan canonical form and its proof. Throughout the development, the applicability of the results is highlighted. Additionally, the book presents special topics from applied linear algebra including matrix functions, the singular value decomposition, the Kronecker product and linear matrix equations. The matrix-oriented approach to linear algebra leads to a better intuition and a deeper understanding of the abstract concepts, and therefore simplifies their use in real world applications. Some of these applications are presented in detailed examples. In several ‘MATLAB-Minutes’ students can comprehend the concepts and results using computational experiments. Necessary basics for the use of MATLAB are presented in a short introduction. Students can also actively work with the material and practice their mathematical skills in more than 300 exerc...
Searle, Shayle R
2012-01-01
This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.
Solow, Daniel
2014-01-01
This text covers the basic theory and computation for a first course in linear programming, including substantial material on mathematical proof techniques and sophisticated computation methods. Includes Appendix on using Excel. 1984 edition.
Berberian, Sterling K
2014-01-01
Introductory treatment covers basic theory of vector spaces and linear maps - dimension, determinants, eigenvalues, and eigenvectors - plus more advanced topics such as the study of canonical forms for matrices. 1992 edition.
Christofilos, N.C.; Polk, I.J.
1959-02-17
Improvements in linear particle accelerators are described. A drift tube system for a linear ion accelerator reduces gap capacity between adjacent drift tube ends. This is accomplished by reducing the ratio of the diameter of the drift tube to the diameter of the resonant cavity. Concentration of magnetic field intensity at the longitudinal midpoint of the external sunface of each drift tube is reduced by increasing the external drift tube diameter at the longitudinal center region.
Tables Of Gaussian-Type Orbital Basis Functions
Partridge, Harry
1992-01-01
NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.
Lai, Suk-King; Lai, Chun-Hong; Tse, Yiu-Chung; Yung, Ken K L; Shum, Daisy K Y; Chan, Ying-Shing
2008-12-01
We investigated the maturation profile of subunits of ionotropic glutamate receptors in vestibular nuclear neurons that were activated by sinusoidal linear acceleration along the vertical plane. The otolithic origin of Fos expression in these neurons was confirmed as a marker of functional activation when labyrinthectomized and/or stationary control rats contrasted by showing sporadically scattered Fos-labeled neurons in the vestibular nuclei. By double immunohistochemistry for Fos and one of the receptor subunits, otolith-related neurons that expressed either alpha-amino-3-hydroxy-5-methyl-4-isoxazole-propionate or N-methyl-d-aspartate subunits were first identified in the medial vestibular nucleus, spinal vestibular nucleus and Group x by postnatal day (P)7, and in the lateral vestibular nucleus and Group y by P9. No double-labeled neurons were found in the superior vestibular nucleus. Within each vestibular subnucleus, these double-labeled neurons constituted approximately 90% of the total Fos-labeled neurons. The percentage of Fos-labeled neurons expressing the GluR1 or NR2A subunit showed developmental invariance in all subnuclei. For Fos-labeled neurons expressing the NR1 subunit, similar invariance was observed except that, in Group y, these neurons decreased from P14 onwards. For Fos-labeled neurons expressing the GluR2, GluR2/3, GluR4 or NR2B subunit, a significant decrease was found by the adult stage. In particular, those expressing the GluR4 subunit showed a two- to threefold decrease in the medial vestibular nucleus, spinal vestibular nucleus and Group y. Also, those expressing the NR2B subunit showed a twofold decrease in Group y. Taken together, the postsynaptic expression of ionotropic glutamate receptor subunits in different vestibular subnuclei suggests that glutamatergic transmission within subregions plays differential developmental roles in the coding of gravity-related vertical spatial information.
Linear Classification Functions.
Huberty, Carl J.; Smith, Jerry D.
Linear classification functions (LCFs) arise in a predictive discriminant analysis for the purpose of classifying experimental units into criterion groups. The relative contribution of the response variables to classification accuracy may be based on LCF-variable correlations for each group. It is proved that, if the raw response measures are…
Lin, Wang; Qiao, Ni
2008-03-01
In this note, the periodic and chaotic responses of two single-degree-of-freedom (SDOF) models are investigated and some interesting results obtained. The first model (original model) has been developed by Narayanan and Sekar [Periodic and chaotic responses of an SDOF system with piecewise linear stiffness subjected to combined harmonic and flow induced excitations, Journal of Sound and Vibration 184 (2) (1997) 281-298] and the second one corresponds to a modified system. The original model, involving a one-sided clearance ( y0) between the mass and the linear spring, is subjected to combined harmonic ( F cos ωt) and flow-induced excitations. Narayanan and Sekar (1997) has shown that periodic, quasi-periodic and chaotic motions of this original model may occur in a range of flow velocities for the case: y0=0 and F≠0. In the present work, numerical calculations are carried out for several other important cases of the original system, showing some interesting, and sometimes unexpected results. The modified model, in particular, involving both-sided clearances, is analyzed numerically subsequently. The effect of flow velocity, clearances on the global dynamics of this modified system is discussed finally.
Sahai, Vivek
2013-01-01
Beginning with the basic concepts of vector spaces such as linear independence, basis and dimension, quotient space, linear transformation and duality with an exposition of the theory of linear operators on a finite dimensional vector space, this book includes the concept of eigenvalues and eigenvectors, diagonalization, triangulation and Jordan and rational canonical forms. Inner product spaces which cover finite dimensional spectral theory and an elementary theory of bilinear forms are also discussed. This new edition of the book incorporates the rich feedback of its readers. We have added new subject matter in the text to make the book more comprehensive. Many new examples have been discussed to illustrate the text. More exercises have been included. We have taken care to arrange the exercises in increasing order of difficulty. There is now a new section of hints for almost all exercises, except those which are straightforward, to enhance their importance for individual study and for classroom use.
Edwards, Harold M
1995-01-01
In his new undergraduate textbook, Harold M Edwards proposes a radically new and thoroughly algorithmic approach to linear algebra Originally inspired by the constructive philosophy of mathematics championed in the 19th century by Leopold Kronecker, the approach is well suited to students in the computer-dominated late 20th century Each proof is an algorithm described in English that can be translated into the computer language the class is using and put to work solving problems and generating new examples, making the study of linear algebra a truly interactive experience Designed for a one-semester course, this text adopts an algorithmic approach to linear algebra giving the student many examples to work through and copious exercises to test their skills and extend their knowledge of the subject Students at all levels will find much interactive instruction in this text while teachers will find stimulating examples and methods of approach to the subject
Fransson, Thomas; Rehn, Dirk R.; Dreuw, Andreas; Norman, Patrick
2017-03-01
An implementation of the damped linear response function, or complex polarization propagator, using the algebraic-diagrammatic construction (ADC) scheme has been developed and utilized for the calculation of electric-dipole polarizabilities and C6 dispersion coefficients. Four noble gases (He, Ne, Ar, and Kr), five n-alkanes (methane, ethane, propane, butane, and pentane), three carbonyls (formaldehyde, acetaldehyde, and acetone), and three unsaturated hydrocarbons (ethene, acetylene, and benzene) have been treated with the hierarchical set of models ADC(2), ADC(2)-x, and ADC(3/2), and comparison has been made to results obtained with damped linear response Hartree-Fock (HF) and coupled cluster singles and doubles (CCSD) theory as well as high-quality experimental estimates via the dipole oscillator strength distribution approach. This study marks the first ADC calculations of C6 dispersion coefficients and the first ADC(3/2) calculations of static polarizabilities. Results at CCSD and ADC(3/2) levels of theory are shown to be of similar quality, with electron correlation effects increasing the molecular property values for all calculations except CCSD considerations of ethene and acetylene (attributed to an overestimation of bond electron density at HF level of theory). The discrepancies between CCSD and ADC(3/2) are partially due to ADC overestimating anisotropies, and discrepancies with respect to experimental values are partially due to the lack of zero-point vibrational effects in the present study.
Allenby, Reg
1995-01-01
As the basis of equations (and therefore problem-solving), linear algebra is the most widely taught sub-division of pure mathematics. Dr Allenby has used his experience of teaching linear algebra to write a lively book on the subject that includes historical information about the founders of the subject as well as giving a basic introduction to the mathematics undergraduate. The whole text has been written in a connected way with ideas introduced as they occur naturally. As with the other books in the series, there are many worked examples.Solutions to the exercises are available onlin
Non-linear Heart Rate and Blood Pressure Interaction in Response to Lower-Body Negative Pressure
Directory of Open Access Journals (Sweden)
Ajay K. Verma
2017-10-01
Full Text Available Early detection of hemorrhage remains an open problem. In this regard, blood pressure has been an ineffective measure of blood loss due to numerous compensatory mechanisms sustaining arterial blood pressure homeostasis. Here, we investigate the feasibility of causality detection in the heart rate and blood pressure interaction, a closed-loop control system, for early detection of hemorrhage. The hemorrhage was simulated via graded lower-body negative pressure (LBNP from 0 to −40 mmHg. The research hypothesis was that a significant elevation of causal control in the direction of blood pressure to heart rate (i.e., baroreflex response is an early indicator of central hypovolemia. Five minutes of continuous blood pressure and electrocardiogram (ECG signals were acquired simultaneously from young, healthy participants (27 ± 1 years, N = 27 during each LBNP stage, from which heart rate (represented by RR interval, systolic blood pressure (SBP, diastolic blood pressure (DBP, and mean arterial pressure (MAP were derived. The heart rate and blood pressure causal interaction (RR↔SBP and RR↔MAP was studied during the last 3 min of each LBNP stage. At supine rest, the non-baroreflex arm (RR→SBP and RR→MAP showed a significantly (p < 0.001 higher causal drive toward blood pressure regulation compared to the baroreflex arm (SBP→RR and MAP→RR. In response to moderate category hemorrhage (−30 mmHg LBNP, no change was observed in the traditional marker of blood loss i.e., pulse pressure (p = 0.10 along with the RR→SBP (p = 0.76, RR→MAP (p = 0.60, and SBP→RR (p = 0.07 causality compared to the resting stage. Contrarily, a significant elevation in the MAP→RR (p = 0.004 causality was observed. In accordance with our hypothesis, the outcomes of the research underscored the potential of compensatory baroreflex arm (MAP→RR of the heart rate and blood pressure interaction toward differentiating a simulated moderate category hemorrhage from
A 3 A sink/source current fast transient response low-dropout G{sub m} driven linear regulator
Energy Technology Data Exchange (ETDEWEB)
Chu Xiuqin; Li Qingwei; Lai Xinquan; Yuan Bing [Institute of Electronic CAD, Xidian University, Xi' an 710071 (China); Li Yanming [School of Electronic and Control Engineering, Chang' an University, Xi' an 710064 (China); Zhao Yongrui, E-mail: liqw309@163.com, E-mail: xqchu@mail.xidian.edu.cn [Key Laboratory of High-Speed Circuit Design and EMC, Ministry of Education, Xidian University, Xi' an 710071 (China)
2011-06-15
A 3 A sink/source G{sub m}-driven CMOS low-dropout regulator (LDO), specially designed for low input voltage and low cost, is presented by utilizing the structure of a current mirror G{sub m} (transconductance) driving technique, which provides high stability as well as a fast load transient response. The proposed LDO was fabricated by a 0.5 {mu}m standard CMOS process, and the die size is as small as 1.0 mm{sup 2}. The proposed LDO dissipates 220 {mu}A of quiescent current in no-load conditions and is able to deliver up to 3 A of load current. The measured results show that the output voltage can be resumed within 2 {mu}s with a less than 1 mV overshoot and undershoot in the output current step from -1.8 to 1.8 A with a 0.1 {mu}s rising and falling time at three 10 {mu}F ceramic capacitors. (semiconductor integrated circuits)
Eskandarinejad, Alireza; Jahanandish, Mojtaba; Zafarani, Hamid
2017-10-01
Surface ground motions can be obtained via various methods of analysis such as equivalent-linear (EL) and nonlinear (NL) one-dimensional numerical simulations. Selection of analysis method would be a challenging issue due to difficulty of input data preparation. The uncertainty inherent in soil parameters and shear wave velocity has significant impact on the soil surface hazard analysis through amplification function. In the present study, realizations of two clay sites in Shiraz city, southern Iran, along with three hypothetical sites are selected to examine the divergence between EL and NL ground response analyses. Two constitutive models, namely modified hyperbolic Kondner-Zelasko (MKZ) and general quadratic/hyperbolic (GQ/H), are implemented in site response analyses of synthetic profiles generated for reference profiles. The GQ/H model requires user-defined shear strength to simulate soil behavior. Two approaches of shear strength estimation are utilized in the current study. Several issues related to site response analysis are investigated such as effect of shear strength estimation method, input ground-motion intensity, and soil condition on the divergence between EL and NL spectral accelerations. The obtained EL/NL spectral response ratios are presented as a function of either shear strain index or oscillator period for the abovementioned issues. Moreover, 20% difference thresholds of the shear strain index are computed and compared with those from previous researches.
Fonari, Alexandr
2014-10-21
We evaluate the impact that the amount of nonlocal Hartree-Fock (%HF) exchange included in a hybrid density functional has on the microscopic parameters (transfer integrals, band gaps, bandwidths, and effective masses) describing charge transport in high-mobility organic crystals. We consider both crystals based on a single molecule, such as pentacene, and crystals based on mixed-stack charge-transfer systems, such as dibenzo-TTF–TCNQ. In the pentacene crystal, the band gap decreases and the effective masses increase linearly with an increase in the amount of %HF exchange. In contrast, in the charge-transfer crystals, while the band gap increases linearly, the effective masses vary only slightly with an increase in %HF exchange. We show that the superexchange nature of the electronic couplings in charge-transfer systems is responsible for this peculiar evolution of the effective masses. We compare the density functional theory results with results obtained within the G0W0 approximation as a way of benchmarking the optimal amount of %HF exchange needed in a given functional.
Karloff, Howard
1991-01-01
To this reviewer’s knowledge, this is the first book accessible to the upper division undergraduate or beginning graduate student that surveys linear programming from the Simplex Method…via the Ellipsoid algorithm to Karmarkar’s algorithm. Moreover, its point of view is algorithmic and thus it provides both a history and a case history of work in complexity theory. The presentation is admirable; Karloff's style is informal (even humorous at times) without sacrificing anything necessary for understanding. Diagrams (including horizontal brackets that group terms) aid in providing clarity. The end-of-chapter notes are helpful...Recommended highly for acquisition, since it is not only a textbook, but can also be used for independent reading and study. —Choice Reviews The reader will be well served by reading the monograph from cover to cover. The author succeeds in providing a concise, readable, understandable introduction to modern linear programming. —Mathematics of Computing This is a textbook intend...
Aune, D; Greenwood, D C; Chan, D S M; Vieira, R; Vieira, A R; Navarro Rosenblatt, D A; Cade, J E; Burley, V J; Norat, T
2012-04-01
Questions remain about the shape of the dose-response relationship between body mass index (BMI) and pancreatic cancer risk, possible confounding by smoking, and differences by gender or geographic location. Whether abdominal obesity increases risk is unclear. We conducted a systematic review and meta-analysis of prospective studies of the association between BMI, abdominal fatness and pancreatic cancer risk and searched PubMed and several other databases up to January 2011. Summary relative risks (RRs) were calculated using a random-effects model. Twenty-three prospective studies of BMI and pancreatic cancer risk with 9504 cases were included. The summary RR for a 5-unit increment was 1.10 [95% confidence interval (CI) 1.07-1.14, I(2) = 19%] and results were similar when stratified by gender and geographic location. There was evidence of a non-linear association, P(non-linearity) = 0.005; however, among nonsmokers, there was increased risk even within the 'normal' BMI range. The summary RR for a 10-cm increase in waist circumference was 1.11 (95% CI 1.05-1.18, I(2) = 0%) and for a 0.1-unit increment in waist-to-hip ratio was 1.19 (95% CI 1.09-1.31, I(2) = 11%). Both general and abdominal fatness increases pancreatic cancer risk. Among nonsmokers, risk increases even among persons within the normal BMI range.
Directory of Open Access Journals (Sweden)
Daniel E. Rio
2013-01-01
Full Text Available A linear time-invariant model based on statistical time series analysis in the Fourier domain for single subjects is further developed and applied to functional MRI (fMRI blood-oxygen level-dependent (BOLD multivariate data. This methodology was originally developed to analyze multiple stimulus input evoked response BOLD data. However, to analyze clinical data generated using a repeated measures experimental design, the model has been extended to handle multivariate time series data and demonstrated on control and alcoholic subjects taken from data previously analyzed in the temporal domain. Analysis of BOLD data is typically carried out in the time domain where the data has a high temporal correlation. These analyses generally employ parametric models of the hemodynamic response function (HRF where prewhitening of the data is attempted using autoregressive (AR models for the noise. However, this data can be analyzed in the Fourier domain. Here, assumptions made on the noise structure are less restrictive, and hypothesis tests can be constructed based on voxel-specific nonparametric estimates of the hemodynamic transfer function (HRF in the Fourier domain. This is especially important for experimental designs involving multiple states (either stimulus or drug induced that may alter the form of the response function.
Lei, Meizhen; Wang, Liqiang
2018-01-01
To reduce the difficulty of manufacturing and increase the magnetic thrust density, a moving-magnet linear oscillatory motor (MMLOM) without inner-stators was Proposed. To get the optimal design of maximum electromagnetic thrust with minimal permanent magnetic material, firstly, the 3D finite element analysis (FEA) model of the MMLOM was built and verified by comparison with prototype experiment result. Then the influence of design parameters of permanent magnet (PM) on the electromagnetic thrust was systematically analyzed by the 3D FEA to get the design parameters. Secondly, response surface methodology (RSM) was employed to build the response surface model of the new MMLOM, which can obtain an analytical model of the PM volume and thrust. Then a multi-objective optimization methods for design parameters of PM, using response surface methodology (RSM) with a quantum-behaved PSO (QPSO) operator, was proposed. Then the way to choose the best design parameters of PM among the multi-objective optimization solution sets was proposed. Then the 3D FEA of the optimal design candidates was compared. The comparison results showed that the proposed method can obtain the best combination of the geometric parameters of reducing the PM volume and increasing the thrust.
Schlünzen, N.; Joost, J.-P.; Bonitz, M.
2017-09-01
In a recent Rapid Communication [A. Stan, Phys. Rev. B 93, 041103(R) (2016), 10.1103/PhysRevB.93.041103], the reliability of the Keldysh-Kadanoff-Baym equations (KBE) using correlated self-energy approximations applied to linear and nonlinear response has been questioned. In particular, the existence of a universal attractor has been predicted that would drive the dynamics of any correlated system towards an unphysical homogeneous density distribution regardless of the system type, the interaction, and the many-body approximation. Moreover, it was conjectured that even the mean-field dynamics would be damped. Here, by performing accurate solutions of the KBE for situations studied in that paper, we prove these claims wrong, being caused by numerical inaccuracies.
Zhou, Bin; Liu, Ke; Jiang, Yan; Wei, Jian-Chao; Chen, Pu-Yan
2011-07-30
Classical swine fever is a highly contagious disease of swine caused by classical swine fever virus, an OIE list A pathogen. Epitope-based vaccines is one of the current focuses in the development of new vaccines against classical swine fever virus (CSFV). Two B-cell linear epitopes rE2-ba from the E2 glycoprotein of CSFV, rE2-a (CFRREKPFPHRMDCVTTTVENED, aa844-865) and rE2-b (CKEDYRYAISSTNEIGLLGAGGLT, aa693-716), were constructed and heterologously expressed in Escherichia coli as multiple epitope vaccine. Fifteen 6-week-old specified-pathogen-free (SPF) piglets were intramuscularly immunized with epitopes twice at 2-week intervals. All epitope-vaccinated pigs could mount an anamnestic response after booster vaccination with neutralizing antibody titers ranging from 1:16 to 1:256. At this time, the pigs were subjected to challenge infection with a dose of 1 × 106 TCID50 virulent CSFV strain. After challenge infection, all of the rE2-ba-immunized pigs were alive and without symptoms or signs of CSF. In contrast, the control pigs continuously exhibited signs of CSF and had to be euthanized because of severe clinical symptoms at 5 days post challenge infection. The data from in vivo experiments shown that the multiple epitope rE2-ba shown a greater protection (similar to that of HCLV vaccine) than that of mono-epitope peptide(rE2-a or rE2-b). Therefore, The results demonstrated that this multiple epitope peptide expressed in a prokaryotic system can be used as a potential DIVA (differentiating infected from vaccinated animals) vaccine. The E.coli-expressed E2 multiple B-cell linear epitopes retains correct immunogenicity and is able to induce a protective immune response against CSFV infection.
Directory of Open Access Journals (Sweden)
Wei Jian-Chao
2011-07-01
Full Text Available Abstract Classical swine fever is a highly contagious disease of swine caused by classical swine fever virus, an OIE list A pathogen. Epitope-based vaccines is one of the current focuses in the development of new vaccines against classical swine fever virus (CSFV. Two B-cell linear epitopes rE2-ba from the E2 glycoprotein of CSFV, rE2-a (CFRREKPFPHRMDCVTTTVENED, aa844-865 and rE2-b (CKEDYRYAISSTNEIGLLGAGGLT, aa693-716, were constructed and heterologously expressed in Escherichia coli as multiple epitope vaccine. Fifteen 6-week-old specified-pathogen-free (SPF piglets were intramuscularly immunized with epitopes twice at 2-week intervals. All epitope-vaccinated pigs could mount an anamnestic response after booster vaccination with neutralizing antibody titers ranging from 1:16 to 1:256. At this time, the pigs were subjected to challenge infection with a dose of 1 × 106 TCID50 virulent CSFV strain. After challenge infection, all of the rE2-ba-immunized pigs were alive and without symptoms or signs of CSF. In contrast, the control pigs continuously exhibited signs of CSF and had to be euthanized because of severe clinical symptoms at 5 days post challenge infection. The data from in vivo experiments shown that the multiple epitope rE2-ba shown a greater protection (similar to that of HCLV vaccine than that of mono-epitope peptide(rE2-a or rE2-b. Therefore, The results demonstrated that this multiple epitope peptide expressed in a prokaryotic system can be used as a potential DIVA (differentiating infected from vaccinated animals vaccine. The E.coli-expressed E2 multiple B-cell linear epitopes retains correct immunogenicity and is able to induce a protective immune response against CSFV infection.
Curthoys, I S; Haslwanter, T; Black, R A; Burgess, A M; Halmagyi, G M; Topple, A N; Todd, M J
1998-12-01
Dual search coils were used to record horizontal, vertical and torsional eye movement components of one eye during nystagmus caused by off-center yaw rotation (yaw centrifugation). Both normal healthy human subjects (n=7) and patients with only one functioning labyrinth (n=12) were studied in order to clarify how the concomitant linear acceleration affected the nystagmus response. Each subject was seated with head erect on the arm of a fixed-chair human centrifuge, 1 m away from the center of the rotation, and positioned to be facing along a radius; either towards (facing-in) or away from (facing-out) the center of rotation. Both yaw right and yaw left angular accelerations of 10 degrees s(-2) from 0 to 200 degrees/s were studied. During rotation a centripetal linear acceleration (increasing from 0 to 1.24xg units) was directed along the subject's naso-occipital axis resulting in a shift of the resultant angle of the gravitoinertial acceleration (GIA) of 51 degrees in the subject's pitch plane and an increase in the total GIA magnitude from 1.0 to 1.59xg. In normal subjects during the angular acceleration off-center there were, in addition to the horizontal eye velocity components, torsional and vertical eye velocities present. The magnitude of these additional components, although small, was larger than observed during similar experiments with on-center angular acceleration (Haslwanter et al. 1996), and the change in these components is attributed to the additional effect of the linear acceleration stimulation. In the pitch plane the average size of the shift of the axis of eye velocity (AEV) during the acceleration was about 8 degrees for a 51 degrees shift of the GIA (around 16% of the GIA shift) so that the AEV-GIA alignment was inadequate. There was a very marked difference in the size of the AEV shift depending on whether the person was facing-in [AEV shift forward (i.e. non-compensatory) of about 4 degrees] or facing-out [AEV shift forward (i.e. compensatory
Gaydecki, Patrick; Fernandes, Bosco
2003-11-01
A fast digital signal processing (DSP) system is described that can perform real-time emulation of a wide variety of linear audio-bandwidth systems and networks, such as reverberant spaces, musical instrument bodies and very high order filter networks. The hardware design is based upon a Motorola DSP56309 operating at 110 million multiplication-accumulations per second and a dual-channel 24 bit codec with a maximum sampling frequency of 192 kHz. High level software has been developed to express complex vector frequency responses as both infinite impulse response (IIR) and finite impulse response (FIR) coefficients, in a form suitable for real-time convolution by the firmware installed in the DSP system memory. An algorithm has also been devised to express IIR filters as equivalent FIR structures, thereby obviating the potential instabilities associated with recursive equations and negating the traditional deficiencies of FIR filters respecting equivalent analogue designs. The speed and dynamic range of the system is such that, when sampling at 48 kHz, the frequency response can be specified to a spectral precision of 22 Hz when sampling at 10 kHz, this resolution increases to 0.9 Hz. Moreover, it is also possible to control the phase of any frequency band with a theoretical precision of 10-5 degrees in all cases. The system has been applied in the study of analogue filter networks, real-time Hilbert transformation, phase-shift systems and musical instrument body emulation, where it is providing valuable new insights into the understanding of psychoacoustic mechanisms.
Weßling, J; Puesken, M; Koch, R; Kohlhase, N; Persigehl, T; Mesters, R; Heindel, W; Buerke, B
2012-09-01
Assignment of semi-automated lymph node analysis compared to manual measurements for therapy response classification of malignant lymphoma in MSCT. MSCT scans of 63 malignant lymphoma patients before and after 2 cycles of chemotherapy (307 target lymph nodes) were evaluated. The long axis diameter (LAD), short axis diameter (SAD) and bi-dimensional WHO were determined manually and semi-automatically. The time for manual and semi-automatic segmentation was evaluated. The ref. standard response was defined as the mean relative change across all manual and semi-automatic measurements (mean manual/semi-automatic LAD, SAD, semi-automatic volume). Statistical analysis encompassed t-test and McNemar's test for clustered data. Response classification per lymph node revealed semi-automated volumetry and bi-dimensional WHO to be significantly more accurate than manual linear metric measurements. Response classification per patient based on RECIST revealed more patients to be correctly classified by semi-automatic measurements, e. g. 96.0 %/92.9 % (WHO bi-dimensional/volume) compared to 85.7/84.1 % for manual LAD and SAD, respectively (mean reduction in misclassified patients of 9.95 %). Considering the use of correction tools, the time expenditure for lymph node segmentation (29.7 ± 17.4 sec) was the same as with the manual approach (29.1 ± 14.5 sec). Semi-automatically derived "lymph node volume" and "bi-dimensional WHO" significantly reduce the number of misclassified patients in the CT follow-up of malignant lymphoma by at least 10 %. However, lymph node volumetry does not outperform bi-dimensional WHO. © Georg Thieme Verlag KG Stuttgart · New York.
Bourlès, Henri
2013-01-01
Linear systems have all the necessary elements (modeling, identification, analysis and control), from an educational point of view, to help us understand the discipline of automation and apply it efficiently. This book is progressive and organized in such a way that different levels of readership are possible. It is addressed both to beginners and those with a good understanding of automation wishing to enhance their knowledge on the subject. The theory is rigorously developed and illustrated by numerous examples which can be reproduced with the help of appropriate computation software. 60 exe
Till, John E; Beck, Harold L; Grogan, Helen A; Caffrey, Emily A
2017-10-01
Accurate dosimetry is key to deriving the dose response from radiation exposure in an epidemiological study. It becomes increasingly important to estimate dose as accurately as possible when evaluating low dose and low dose rate as the calculation of excess relative risk per Gray (ERR/Gy) is very sensitive to the number of excess cancers observed, and this can lead to significant errors if the dosimetry is of poor quality. By including an analysis of the dosimetry, we gain a far better appreciation of the robustness of the work from the standpoint of its value in supporting the shape of the dose response curve at low doses and low dose rates. This article summarizes a review of dosimetry supporting epidemiological studies currently being considered for a re-evaluation of the linear no-threshold assumption as a basis for radiation protection. The dosimetry for each study was evaluated based on important attributes from a dosimetry perspective. Our dosimetry review consisted of dosimetry supporting epidemiological studies published in the literature during the past 15 years. Based on our review, it is clear there is wide variation in the quality of the dosimetry underlying each study. Every study has strengths and weaknesses. The article describes the results of our review, explaining which studies clearly stand out for their strengths as well as common weaknesses among all investigations. To summarize a review of dosimetry used in epidemiological studies being considered by the National Council on Radiation Protection and Measurements (NCRP) in an evaluation of the linear no-threshold dose-response model that underpins the current framework of radiation protection. The authors evaluated each study using criteria considered important from a dosimetry perspective. The dosimetry analysis was divided into the following categories: (1) general study characteristics, (2) dose assignment, (3) uncertainty, (4) dose confounders (5) dose validation, and (6) strengths and
Deville, Anne-Sophie; Grémillet, David; Gauthier-Clerc, Michel; Guillemain, Matthieu; Von Houwald, Friederike; Gardelli, Bruno; Béchet, Arnaud
2013-05-01
Accurate knowledge of the functional response of predators to prey density is essential for understanding food web dynamics, to parameterize mechanistic models of animal responses to environmental change, and for designing appropriate conservation measures. Greater flamingos (Phoenicopterus roseus), a flagship species of Mediterranean wetlands, primarily feed on Artemias (Artemia spp.) in commercial salt pans, an industry which may collapse for economic reasons. Flamingos also feed on alternative prey such as Chironomid larvae (e.g., Chironomid spp.) and rice seeds (Oryza sativa). However, the profitability of these food items for flamingos remains unknown. We determined the functional responses of flamingos feeding on Artemias, Chironomids, or rice. Experiments were conducted on 11 captive flamingos. For each food item, we offered different ranges of food densities, up to 13 times natural abundance. Video footage allowed estimating intake rates. Contrary to theoretical predictions for filter feeders, intake rates did not increase linearly with increasing food density (type I). Intake rates rather increased asymptotically with increasing food density (type II) or followed a sigmoid shape (type III). Hence, flamingos were not able to ingest food in direct proportion to their abundance, possibly because of unique bill structure resulting in limited filtering capabilities. Overall, flamingos foraged more efficiently on Artemias. When feeding on Chironomids, birds had lower instantaneous rates of food discovery and required more time to extract food from the sediment and ingest it, than when filtering Artemias from the water column. However, feeding on rice was energetically more profitable for flamingos than feeding on Artemias or Chironomids, explaining their attraction for rice fields. Crucially, we found that food densities required for flamingos to reach asymptotic intake rates are rarely met under natural conditions. This allows us to predict an immediate
Deville, Anne-Sophie; Grémillet, David; Gauthier-Clerc, Michel; Guillemain, Matthieu; Von Houwald, Friederike; Gardelli, Bruno; Béchet, Arnaud
2013-01-01
Accurate knowledge of the functional response of predators to prey density is essential for understanding food web dynamics, to parameterize mechanistic models of animal responses to environmental change, and for designing appropriate conservation measures. Greater flamingos (Phoenicopterus roseus), a flagship species of Mediterranean wetlands, primarily feed on Artemias (Artemia spp.) in commercial salt pans, an industry which may collapse for economic reasons. Flamingos also feed on alternative prey such as Chironomid larvae (e.g., Chironomid spp.) and rice seeds (Oryza sativa). However, the profitability of these food items for flamingos remains unknown. We determined the functional responses of flamingos feeding on Artemias, Chironomids, or rice. Experiments were conducted on 11 captive flamingos. For each food item, we offered different ranges of food densities, up to 13 times natural abundance. Video footage allowed estimating intake rates. Contrary to theoretical predictions for filter feeders, intake rates did not increase linearly with increasing food density (type I). Intake rates rather increased asymptotically with increasing food density (type II) or followed a sigmoid shape (type III). Hence, flamingos were not able to ingest food in direct proportion to their abundance, possibly because of unique bill structure resulting in limited filtering capabilities. Overall, flamingos foraged more efficiently on Artemias. When feeding on Chironomids, birds had lower instantaneous rates of food discovery and required more time to extract food from the sediment and ingest it, than when filtering Artemias from the water column. However, feeding on rice was energetically more profitable for flamingos than feeding on Artemias or Chironomids, explaining their attraction for rice fields. Crucially, we found that food densities required for flamingos to reach asymptotic intake rates are rarely met under natural conditions. This allows us to predict an immediate
The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study
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Miranda Sandro G. de
2002-01-01
Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.
Energy additivity in branched and cyclic hydrocarbons
Energy Technology Data Exchange (ETDEWEB)
Gao, H.; Bader, R.F.W. [McMaster Univ., Hamilton, ON (Canada). Dept. of Chemistry; Cortes-Guzman, F. [Univ. Nacional Autonoma de Mexico, (Mexico). Dept. de Fisicoquimica
2009-11-15
This paper reported on a study of the energetic relationships between hydrocarbon molecules and the heats of formation. The quantum theory of atoms in molecules (QTAIM) was used to investigate the degree to which branched hydrocarbons obey a group additivity scheme for energy and populations. The QTAIM defined the properties of the chemical groups. The experimental and theoretical transferability of the methyl and methylene groups of the linear hydrocarbons was also explored. The calculations were performed using a large basis set at the restricted Hartree-Fock and MP2(full) levels of theory. The study also investigated the deviations from additivity, noted for small ring hydrocarbons leading to the definition of strain energy. The QTAIM energies recovered the experimental values. The paper included details regarding the delocalization of the electron density over the surface of the cyclopropane ring, responsible for its homoaromatic properties. The calculations presented in this study satisfied the virial theorem for the atomic definition of energy. The paper discussed the problems associated with the use of the density functional theory (DFT) resulting from its failure to satisfy the virial theorem. 44 refs., 9 tabs., 2 figs.
Study of electronic structure and Compton profiles of transition metal diborides
Bhatt, Samir; Heda, N. L.; Kumar, Kishor; Ahuja, B. L.
2017-08-01
We report Compton profiles (CPs) of transition metal diborides (MB2; M= Ti and Zr) using a 740 GBq 137Cs Compton spectrometer measured at an intermediate resolution of 0.34 a.u. To validate the experimental momentum densities, we have employed the linear combination of atomic orbitals (LCAO) method to compute the theoretical CPs along with the energy bands, density of states (DOS) and Mulliken's population response. The LCAO computations have been performed in the frame work of density functional theory (DFT) and hybridization of Hartree-Fock and DFT (namely B3LYP and PBE0). For both the diborides, the CPs based on revised Perdew-Burke-Ernzerhof exchange and correlation functions (DFT-PBESol) lead to a better agreement with the experimental momentum densities than other reported approximations. Energy bands, DOS and real space analysis of CPs confirm a metallic-like character of both the borides. Further, a comparison of DFT-PBESol and experimental data on equal-valence-electron-density scale shows more ionicity in ZrB2 than that in TiB2, which is also supported by the Mulliken's population based charge transfer data.
Sauer, Stephan P. A.; Haq, Inam Ul; Sabin, John R.; Oddershede, Jens; Christiansen, Ove; Coriani, Sonia
2014-03-01
Using an asymmetric Lanczos chain algorithm for the calculation of the coupled cluster linear response functions at the coupled cluster singles and doubles (CCSD) and coupled cluster singles and approximate iterative doubles (CC2) levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule (H2). Convergence with respect to the one-electron basis set was investigated in detail for families of correlation-consistent basis sets including both augmentation and core-valence functions. We find that the electron correlation effects at the CCSD level change the mean excitation energies obtained at the uncorrelated Hartree-Fock level by about 1%. For the two-electron systems He and H2, our CCSD results (for a Lanczos chain length equal to the full excitation space), I0 = 42.28 eV (helium) and I0 = 19.62 eV (H2), correspond to full configuration interaction results and are therefore the exact, non-relativistic theoretical values for the mean excitation energy of these two systems within the Bethe theory for the chosen basis set and, in the case of H2, at the experimental equilibrium geometry.
Linear Logical Voting Protocols
DEFF Research Database (Denmark)
DeYoung, Henry; Schürmann, Carsten
2012-01-01
Current approaches to electronic implementations of voting protocols involve translating legal text to source code of an imperative programming language. Because the gap between legal text and source code is very large, it is difficult to trust that the program meets its legal specification....... In response, we promote linear logic as a high-level language for both specifying and implementing voting protocols. Our linear logical specifications of the single-winner first-past-the-post (SW- FPTP) and single transferable vote (STV) protocols demonstrate that this approach leads to concise...
Korany, Mohamed A; Maher, Hadir M; Galal, Shereen M; Fahmy, Ossama T; Ragab, Marwa A A
2010-11-15
This manuscript discusses the application of chemometrics to the handling of HPLC response data using the internal standard method (ISM). This was performed on a model mixture containing terbutaline sulphate, guaiphenesin, bromhexine HCl, sodium benzoate and propylparaben as an internal standard. Derivative treatment of chromatographic response data of analyte and internal standard was followed by convolution of the resulting derivative curves using 8-points sin x(i) polynomials (discrete Fourier functions). The response of each analyte signal, its corresponding derivative and convoluted derivative data were divided by that of the internal standard to obtain the corresponding ratio data. This was found beneficial in eliminating different types of interferences. It was successfully applied to handle some of the most common chromatographic problems and non-ideal conditions, namely: overlapping chromatographic peaks and very low analyte concentrations. For example, a significant change in the correlation coefficient of sodium benzoate, in case of overlapping peaks, went from 0.9975 to 0.9998 on applying normal conventional peak area and first derivative under Fourier functions methods, respectively. Also a significant improvement in the precision and accuracy for the determination of synthetic mixtures and dosage forms in non-ideal cases was achieved. For example, in the case of overlapping peaks guaiphenesin mean recovery% and RSD% went from 91.57, 9.83 to 100.04, 0.78 on applying normal conventional peak area and first derivative under Fourier functions methods, respectively. This work also compares the application of Theil's method, a non-parametric regression method, in handling the response ratio data, with the least squares parametric regression method, which is considered the de facto standard method used for regression. Theil's method was found to be superior to the method of least squares as it assumes that errors could occur in both x- and y-directions and
Energy Technology Data Exchange (ETDEWEB)
Minezawa, Noriyuki, E-mail: minezawa@fukui.kyoto-u.ac.jp [Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo-ku, Kyoto 606-8103 (Japan)
2014-10-28
Examining photochemical processes in solution requires understanding the solvent effects on the potential energy profiles near conical intersections (CIs). For that purpose, the CI point in solution is determined as the crossing between nonequilibrium free energy surfaces. In this work, the nonequilibrium free energy is described using the combined method of linear-response free energy and collinear spin-flip time-dependent density functional theory. The proposed approach reveals the solvent effects on the CI geometries of stilbene in an acetonitrile solution and those of thymine in water. Polar acetonitrile decreases the energy difference between the twisted minimum and twisted-pyramidalized CI of stilbene. For thymine in water, the hydrogen bond formation stabilizes significantly the CI puckered at the carbonyl carbon atom. The result is consistent with the recent simulation showing that the reaction path via this geometry is open in water. Therefore, the present method is a promising way of identifying the free-energy crossing points that play an essential role in photochemistry of solvated molecules.
Directory of Open Access Journals (Sweden)
Vinicius F. Milanez
2014-03-01
Full Text Available The aim of this study was: to describe typical training load (TL carried out by a professional female futsal team for a period of 5 weeks; and to verify the relationship between TL, stress symptoms, salivary secretory immunoglobulin A (SIgA levels, and symptoms of upper respiratory infections (URI. Over 45 sessions, the TL of the athletes was monitored daily by means of session-RPE method during the in-season period prior to the main national competition. Stress symptoms were measured weekly by means of the “Daily Analysis of Life Demands in Athletes Questionnaire” (DALDA, SIgA levels, and by symptoms of URI by the “Wisconsin Upper Respiratory Symptom Survey-21” (WURSS. There was a significant increase in TL, monotony, and training strain in week 3, with a concomitant and significant reduction in percentage variation (Δ% of SIgA concentration and secretion rate (p < 0.05. Additionally, a second order regression model showed a high goodness of fit (R2 = 0.64 - 0.89 between TL and strain with SIgA concentration, secretion rate, and “worse than normal” responses of stress symptoms from the questionnaire. In conclusion, a link between TL and SIgA levels, and stress symptoms in female futsal players was evident in a non linear fashion. There appears to be an optimal range of values of daily TL between ~343 and ~419 AU and strain between ~2639 and 3060 AU, because at levels below and above these values there was an increase in stress symptoms and above ~435 and ~3160 AU to TL and strain there were a decrease in SIgA levels. In contrast, symptoms of URI failed to demonstrate relationship with the variables studied.
Caricato, Marco
2013-07-28
The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especially when combined with coupled cluster (CC) methods. Two formalisms are available to compute transition energies within the PCM framework: State-Specific (SS) and Linear-Response (LR). The former provides a more complete account of the solute-solvent polarization in the excited states, while the latter is computationally very efficient (i.e., comparable to gas phase) and transition properties are well defined. In this work, I review the theory for the two formalisms within CC theory with a focus on their computational requirements, and present the first implementation of the LR-PCM formalism with the coupled cluster singles and doubles method (CCSD). Transition energies computed with LR- and SS-CCSD-PCM are presented, as well as a comparison between solvation models in the LR approach. The numerical results show that the two formalisms provide different absolute values of transition energy, but similar relative solvatochromic shifts (from nonpolar to polar solvents). The LR formalism may then be used to explore the solvent effect on multiple states and evaluate transition probabilities, while the SS formalism may be used to refine the description of specific states and for the exploration of excited state potential energy surfaces of solvated systems.
Lin, Zi-Jing; Li, Lin; Cazzell, Mary; Liu, Hanli
2014-08-01
Diffuse optical tomography (DOT) is a variant of functional near infrared spectroscopy and has the capability of mapping or reconstructing three dimensional (3D) hemodynamic changes due to brain activity. Common methods used in DOT image analysis to define brain activation have limitations because the selection of activation period is relatively subjective. General linear model (GLM)-based analysis can overcome this limitation. In this study, we combine the atlas-guided 3D DOT image reconstruction with GLM-based analysis (i.e., voxel-wise GLM analysis) to investigate the brain activity that is associated with risk decision-making processes. Risk decision-making is an important cognitive process and thus is an essential topic in the field of neuroscience. The Balloon Analog Risk Task (BART) is a valid experimental model and has been commonly used to assess human risk-taking actions and tendencies while facing risks. We have used the BART paradigm with a blocked design to investigate brain activations in the prefrontal and frontal cortical areas during decision-making from 37 human participants (22 males and 15 females). Voxel-wise GLM analysis was performed after a human brain atlas template and a depth compensation algorithm were combined to form atlas-guided DOT images. In this work, we wish to demonstrate the excellence of using voxel-wise GLM analysis with DOT to image and study cognitive functions in response to risk decision-making. Results have shown significant hemodynamic changes in the dorsal lateral prefrontal cortex (DLPFC) during the active-choice mode and a different activation pattern between genders; these findings correlate well with published literature in functional magnetic resonance imaging (fMRI) and fNIRS studies. Copyright © 2014 The Authors. Human Brain Mapping Published by Wiley Periodicals, Inc.
Hood, John Linsley
2013-01-01
The Art of Linear Electronics presents the principal aspects of linear electronics and techniques in linear electronic circuit design. The book provides a wide range of information on the elucidation of the methods and techniques in the design of linear electronic circuits. The text discusses such topics as electronic component symbols and circuit drawing; passive and active semiconductor components; DC and low frequency amplifiers; and the basic effects of feedback. Subjects on frequency response modifying circuits and filters; audio amplifiers; low frequency oscillators and waveform generato
Surface modelling on heavy atom crystalline compounds: HfO{sub 2} and UO{sub 2} fluorite structures
Energy Technology Data Exchange (ETDEWEB)
Evarestov, Robert [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu; Bandura, Andrei; Blokhin, Eugeny [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)
2009-01-15
The study of the bulk and surface properties of cubic (fluorite structure) HfO{sub 2} and UO{sub 2} was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO{sub 2} differ from those found for other metal oxides with the closed-shell configuration of d-electrons.
Non-orthogonal configuration interaction for the calculation of multielectron excited states
Energy Technology Data Exchange (ETDEWEB)
Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2014-03-21
We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.
Energy Technology Data Exchange (ETDEWEB)
Prada-Sanchez, J.M.; Febrero-Bande, M.; Gonzalez-Manteiga, W. [Universidad de Santiago de Compostela, Dept. de Estadistica e Investigacion Operativa, Santiago de Compostela (Spain); Costos-Yanez, T. [Universidad de Vigo, Dept. de Estadistica e Investigacion Operativa, Orense (Spain); Bermudez-Cela, J.L.; Lucas-Dominguez, T. [Laboratorio, Central Termica de As Pontes, La Coruna (Spain)
2000-07-01
Atmospheric SO{sub 2} concentrations at sampling stations near the fossil fuel fired power station at As Pontes (La Coruna, Spain) were predicted using a model for the corresponding time series consisting of a self-explicative term and a linear combination of exogenous variables. In a supplementary simulation study, models of this kind behaved better than the corresponding pure self-explicative or pure linear regression models. (Author)
Energy Technology Data Exchange (ETDEWEB)
D' Ascenzo, Nicola
2009-01-15
The studies presented in this thesis concern the physics potential and the detector R and D program of the International Linear Collider (ILC), an e{sup +}e{sup -} collider with a centre of mass energy extendible up to 1 TeV. The first part of the thesis presents the study of the neutralino system in the SPS1a SUSY scenario. The process e{sup +}e{sup -}{yields}{mu}{sub L}{mu}{sub L}{yields}{mu}{chi}{sub 1}{sup 0}{mu}{chi}{sub 1}{sup 0} is proposed for the analysis of the {chi}{sub 1}{sup 0}. From the kinematic edges of the energy distribution of the muons in the final state the mass of the {chi}{sub 1}{sup 0} (97.71 GeV) can be estimated with a relative statistical uncertainty of 1.09%. The mass of the {mu}{sub L} (189.87 GeV) can be estimated with a relative statistical uncertainty of 0.21%. The cross section of this process (54.32 fb) can be estimated with a relative statistical uncertainty of 2.47% at 68% C.L. The {chi}{sub 2}{sup 0} is investigated in the process e{sup +}e{sup -}{yields}{chi}{sub 2}{sup 0}{chi}{sub 1}{sup 0}{yields}{mu}{sub R}{mu}{yields}{chi}{sub 1}{sup 0}{mu}{mu}{chi}{sub 1}{sup 0}. The mass of the {chi}{sub 2}{sup 0} (183.89 GeV) is estimated with a relative statistical uncertainty of 0.75% from the detection of the kinematic edge of the di-muon invariant mass. The cross section of the process (4.2 fb) can be determined within the confidence band (3.75, 5.57) fb, at 95% C.L. The second part of the thesis reports the analysis of the experimental data collected in the test beam of the prototype of a highly granular hadronic calorimeter (AHCAL) build by the CALICE collaboration. The aim of the analysis is to measure the response of the hadronic calorimeter to muons with momentum ranging between 6 GeV and 120 GeV and incidence angle up to 28.3 {+-}0.1 . The energy and angular dependence of the muon response are found in agreement with the Monte Carlo. The effects of the higher order electromagnetic interaction of muons in the detector are
Linear Algebra and Smarandache Linear Algebra
Vasantha, Kandasamy
2003-01-01
The present book, on Smarandache linear algebra, not only studies the Smarandache analogues of linear algebra and its applications, it also aims to bridge the need for new research topics pertaining to linear algebra, purely in the algebraic sense. We have introduced Smarandache semilinear algebra, Smarandache bilinear algebra and Smarandache anti-linear algebra and their fuzzy equivalents. Moreover, in this book, we have brought out the study of linear algebra and ve...
Equivalent linearization of nonlinear forces
Meng, Guang; Xue, Zhongqing
1987-07-01
A method used for equivalent linearization of the two orthogonal squeeze-film forces is extended here to the general case of n degrees of freedom and n components of nonlinear forces, and the expressions for equivalent linear coefficients are derived. Nonlinear forces can be linearized by the methods of Fourier expansion, active and reactive powers, or mean-square error. The n components of nonlinear forces can all be expressed formally as the sum of an average force, a linear spring force, and a linear damping force. This paper also gives a flow chart for calculating the steady-state responses of a nonlinear system with many degrees of freedom, using the method of equivalent linearization. The resulting saving in computation time is demonstrated by a numerical example of a flexible rotor-bearing system with a noncentralized squeeze-film damper.
Wu, Lang; Zhu, Jingjing
2015-09-01
Is there an association between oral contraceptive (OC) use and thyroid cancer risk in females? OC use is inversely associated with the risk of thyroid cancer in females. OC use may be relevant to the risk of thyroid cancer as suggested by some epidemiological studies. However, the findings are inconsistent regarding the effect direction and size. This systematic review and meta-analysis included a total of 1906 patients from about 1.3 million individuals who had participated in 9 prospective cohort studies. The follow-up length ranged 7.5-15.9 years. PubMed (MEDLINE) was searched through to January 2015 for eligible studies. References of relevant review articles were also manually screened. Prospective cohort studies that evaluated the association between OC use and thyroid cancer risk were included. Study characteristics including patients' characteristics, length of the follow-up and risk estimates were extracted. The quality of the studies was also assessed. The included studies were of high methodological quality according to the Newcastle-Ottawa Quality Assessment Scale. After pooling risk estimates from all the studies, there was a significant inverse association between the longest versus shortest duration of OC use and the risk of thyroid cancer [relative risk (RR) = 0.84, 95% confidence interval (CI) 0.73-0.97], with no considerable heterogeneity (I(2) = 26.1%). There was no significant publication bias. The significant association persisted in the subgroup of high-quality studies (RR = 0.84, 95% CI 0.72-0.97). By dose-response analysis, there was a linear relationship (P = 0.0001) between the duration of OC use and thyroid cancer risk. The summary RR for an increment of 1 year of OC use was 0.96 (95% CI 0.94-0.98), with no significant heterogeneity. Individual patient data were unavailable for a more accurate estimation. These results indicate that OC use may decrease the risk of thyroid cancer in females. This may have implications for women
Dipole response in neutron-rich nuclei within self-consistent approaches using realistic potentials
Directory of Open Access Journals (Sweden)
Lo Iudice N.
2015-01-01
Full Text Available A nucleon-nucleon chiral potential with a corrective density dependent term simulating a three-body force is used in a self-consistent calculation of the dipole strength distribution in neutron-rich nuclei, with special attention to the low-lying spectra associated to the pygmy resonance. A Hartree-Fock-Bogoliubov basis is generated and adopted in Tamm-Dancoff and random-phase approximations and, then, in an equation of motion approach which includes a basis of two-phonon states. The direct use of the mentioned chiral potential improves the description of both giant and pygmy dipole modes with respect to other realistic interactions. Moreover, the inclusion of the two-phonon states induces a pronounced fragmentation of the giant resonance and enhances the density of the low-lying levels in the pygmy region in agreement with recent experiments.
DEFF Research Database (Denmark)
Palleti, Hara Naga Krishna Teja; Thomsen, Ole Thybo; Fruehmann, Richard.K
to the model. The full stress-strain curves up to failure will be considered for the polymer foams at different temperatures in order to study the plasticity influence of polymer foam on the sandwich structures in detail. Due to stiff face sheets resting on the soft polymer core and the ratio of the stiffness...... of the core to polymer foam core increases with the increase temperature the problem suffers from the inherent ill-conditionality. Along with the inherent ill-conditioning, there is geometric non linearity and the material non linearity which makes the problem difficult to solve due to the convergence issues....... Finally the paper will be presenting the effect of material nonlinearity accompanied with geometric non linearity on the polymer foam cored sandwich structures subjected to thermo-mechanical load...
Definition of a linear equivalent model for a non-linear system with impacts
Thenint, Thibaud; BALMES, Etienne; Corus, Mathieu
2012-01-01
International audience; Modal characteristics of non-linear system are typically studied through response to harmonic excitation and using various definitions of non-linear modes. However, few results are available for systems under broadband excitation. The end objective sought here is to generate a linear system, in some sense equivalent to the non-linear system, whose modal characteristics evolve with a level of non-linearity. The considered application is the contact non-linearity found b...
DEFF Research Database (Denmark)
Ozturk, I.; Ottosen, C.O.; Ritz, Christian
2011-01-01
conditions. Leaf gas exchanges were measured at 11 light intensities from 0 to 1,400 µmol/m2s, at 800 ppm CO2, 25°C, and 65 ± 5% relative humidity. In order to describe the data corresponding to diff erent measurement dates, the non-linear mixed-eff ects regression analysis was used. Th e model successfully...
Energy Technology Data Exchange (ETDEWEB)
Martin, V. [Analisis Numerico, Facultad de Informatica, Universidad Politecnica de Madrid, E-28660 Madrid (Spain); Egido, J.L. [Departamento de Fisica Teorica C-XI, Universidad Autonoma de Madrid, E-28049 Madrid (Spain); Khoo, T.L.; Lauritsen, T. [Argonne National Laboratory, Argonne, Illinois 60439 (United States)
1995-06-01
The electromagnetic decay of the nuclei {sup 152,154,156}Dy is analyzed using microscopic Hartree-Fock calculations at finite temperature. The theoretical collective transition probabilities are implemented in numerical simulations to produce theoretical spectra. Thermal shape fluctuations are also taken into account. The inclusion of these correlation is crucial in order to understand the main features of the collective {ital E}2 spectra of these isotopes at different energies. The theoretical calculations suggest a shape change as responsible for the unusual features of the spectrum of the nucleus {sup 154}Dy at high energy.
Diamond, Jared M.
1966-01-01
1. The relation between osmotic gradient and rate of osmotic water flow has been measured in rabbit gall-bladder by a gravimetric procedure and by a rapid method based on streaming potentials. Streaming potentials were directly proportional to gravimetrically measured water fluxes. 2. As in many other tissues, water flow was found to vary with gradient in a markedly non-linear fashion. There was no consistent relation between the water permeability and either the direction or the rate of water flow. 3. Water flow in response to a given gradient decreased at higher osmolarities. The resistance to water flow increased linearly with osmolarity over the range 186-825 m-osM. 4. The resistance to water flow was the same when the gall-bladder separated any two bathing solutions with the same average osmolarity, regardless of the magnitude of the gradient. In other words, the rate of water flow is given by the expression (Om — Os)/[Ro′ + ½k′ (Om + Os)], where Ro′ and k′ are constants and Om and Os are the bathing solution osmolarities. 5. Of the theories advanced to explain non-linear osmosis in other tissues, flow-induced membrane deformations, unstirred layers, asymmetrical series-membrane effects, and non-osmotic effects of solutes could not explain the results. However, experimental measurements of water permeability as a function of osmolarity permitted quantitative reconstruction of the observed water flow—osmotic gradient curves. Hence non-linear osmosis in rabbit gall-bladder is due to a decrease in water permeability with increasing osmolarity. 6. The results suggest that aqueous channels in the cell membrane behave as osmometers, shrinking in concentrated solutions of impermeant molecules and thereby increasing membrane resistance to water flow. A mathematical formulation of such a membrane structure is offered. PMID:5945254
DEFF Research Database (Denmark)
Öztürk, I.; Ottosen, C.O.; Ritz, C.
2011-01-01
conditions. Leaf gas exchanges were measured at 11 light intensities from 0 to 1,400 μmol/m2s, at 800 ppm CO2, 25°C, and 65 ± 5% relative humidity. In order to describe the data corresponding to diff erent measurement dates, the non-linear mixed-eff ects regression analysis was used. Th e model successfully...
Linearly constrained minimax optimization
DEFF Research Database (Denmark)
Madsen, Kaj; Schjær-Jacobsen, Hans
1978-01-01
We present an algorithm for nonlinear minimax optimization subject to linear equality and inequality constraints which requires first order partial derivatives. The algorithm is based on successive linear approximations to the functions defining the problem. The resulting linear subproblems...
Bolton, W
1995-01-01
This book is concerned with linear equations and matrices, with emphasis on the solution of simultaneous linear equations. The solution of simultaneous linear equations is applied to electric circuit analysis and structural analysis.
Foundations of linear and generalized linear models
Agresti, Alan
2015-01-01
A valuable overview of the most important ideas and results in statistical analysis Written by a highly-experienced author, Foundations of Linear and Generalized Linear Models is a clear and comprehensive guide to the key concepts and results of linear statistical models. The book presents a broad, in-depth overview of the most commonly used statistical models by discussing the theory underlying the models, R software applications, and examples with crafted models to elucidate key ideas and promote practical model building. The book begins by illustrating the fundamentals of linear models,
Ghelawi, M. A.; Moore, J. S.; Bisby, R. H.; Dodd, N. J. F.
2001-01-01
Food spoilage is caused by infestation by insects, contamination by bacteria and fungi and by deterioration by enzymes. In the third world, it has been estimated that 25% of agricultural products are lost before they reach the market. One way to decrease such losses is by treatment with ionising radiation and maximum permitted doses have been established for treatment of a wide variety of foods. For dates this dose is 2.0 kGy. Detection of irradiated foods is now essential and here we have used ESR to detect and estimate the dose received by a single date. The ESR spectrum of unirradiated date stone contains a single line g=2.0045 (signal A). Irradiation up to 2.0 kGy induces radical formation with g=1.9895, g=2.0159 (signal C) and g=1.9984 (signal B) high field. The lines with g=1.9895 and 2.0159 are readily detected and stable at room temperature for at least 27 months for samples irradiated up to this dose. The yield of the radicals resulting in these lines increase linearly up to a dose of 5.0 kGy as is evidenced by the linear increase in their intensity. In blind trials of 21 unirradiated and irradiated dates we are able to identify with 100% accuracy an irradiated sample and to estimate the dose to which the sample was irradiated to within ˜0.5 kGy.
Deville, Anne-Sophie; Gr?millet, David; Gauthier-Clerc, Michel; Guillemain, Matthieu; Von Houwald, Friederike; Gardelli, Bruno; B?chet, Arnaud
2013-01-01
Accurate knowledge of the functional response of predators to prey density is essential for understanding food web dynamics, to parameterize mechanistic models of animal responses to environmental change, and for designing appropriate conservation measures. Greater flamingos (Phoenicopterus roseus), a flagship species of Mediterranean wetlands, primarily feed on Artemias (Artemia spp.) in commercial salt pans, an industry which may collapse for economic reasons. Flamingos also feed on alterna...
Mothersill, Carmel; Seymour, Colin
2012-07-01
Our recent data suggest there is a physical component to the bystander signal induced by radiation exposure and that alternative medicine techniques such as Reiki and acupuncture or exposures to weak EM fields alter the response of cells to direct irradiation and either altered bystander signal production or altered the response of cells receiving bystander signals. Our proposed mechanism to explain these findings is that perturbation of electromagnetic (EM) fields is central to the induction of low radiation dose responses especially non-targeted bystander effects. In this presentation we review the alternative medicine data and other data sets from our laboratory which test our hypothesis that perturbation of bio-fields will modulate radiation response in the low dose region. The other data sets include exposure to MRI, shielding using lead and or Faraday cages, the use of physical barriers to bystander signal transmission and the use of membrane channel blockers. The data taken together strongly suggest that EM field perturbation can modulate low dose response and that in fact the EM field rather than the targeted deposition of ionizing energy in the DNA may be the key determinant of dose response in a cell or organism The results also lead us to suspect that at least when chemical transmission is blocked, bystander signals can be transmitted by other means. Our recent experiments suggest light signals and volatiles are not likely. We conclude that alternative medicine and other techniques involving electromagnetic perturbations can modify the response of cells to low doses of ionizing radiation and can induce bystander effects similar to those seen in medium transfer experiments. In addition to the obvious implications for mechanistic studies of low dose effects, this could perhaps provide a novel target to exploit in space radiation protection and in optimizing therapeutic gain during radiotherapy.
Szabó, Milán; Premvardhan, Lavanya; Lepetit, Bernard; Goss, Reimund; Wilhelm, Christian; Garab, Győző
2010-07-01
In this work, by analyzing the electrochromic transient spectra, the 77 K fluorescence emission and excitation, as well as the linear dichroism (LD) and circular dichroism (CD) spectra of low-light (LL) and high-light (HL) grown Phaeodactylum tricornutum cells, we show that the fucoxanthins (Fx) and fucoxanthin-chlorophyll proteins (FCP) exhibit marked functional heterogeneity. Electrochromic transients reveal that LL and HL cells differ substantially in their relative contents of two Fx forms, which absorb at 501 and 550 nm; they exhibit distinct LD signals but are CD silent. Fluorescence emission and excitation spectra at 77 K reveal that although both forms efficiently transfer excitation energy to Chl a, the red form feeds somewhat more energy to photosystem II than to photosystem I. Similar data obtained in Cyclotella meneghiniana cells suggest that the heterogeneity of the FCP pool, with different Fx forms, plays a role in the regulation of energy utilization in FCP-containing organisms.
Multivariate covariance generalized linear models
DEFF Research Database (Denmark)
Bonat, W. H.; Jørgensen, Bent
2016-01-01
We propose a general framework for non-normal multivariate data analysis called multivariate covariance generalized linear models, designed to handle multivariate response variables, along with a wide range of temporal and spatial correlation structures defined in terms of a covariance link...... function combined with a matrix linear predictor involving known matrices. The method is motivated by three data examples that are not easily handled by existing methods. The first example concerns multivariate count data, the second involves response variables of mixed types, combined with repeated...... measures and longitudinal structures, and the third involves a spatiotemporal analysis of rainfall data. The models take non-normality into account in the conventional way by means of a variance function, and the mean structure is modelled by means of a link function and a linear predictor. The models...
Wang, Fengjuan; Feng, Xiuli; Zheng, Qisheng; Hou, Hongyan; Cao, Ruibing; Zhou, Bin; Liu, Qingtao; Liu, Xiaodong; Pang, Ran; Zhao, Jin; Deng, Wenlei; Chen, Puyan
2012-09-17
Epitope-based vaccination might play an important role in the protective immunity against Japanese encephalitis virus (JEV) infection. The purpose of the study is to evaluate the immune characteristics of recombinant MVA carrying multi-epitope gene of JEV (rMVA-mep). The synthetic gene containing critical epitopes (B-cell, CTL and Th) of JEV was cloned into the eukaryotic expression vector pGEM-K1L, and the rMVA-mep was prepared. BALB/c mice were immunized with different dosages of purified rMVA-mep and the immune responses were determined in the form of protective response against JEV, antibodies titers (IgG1 and IgG2a), spleen cell lymphocyte proliferation, and the levels of interferon-γ and interleukin-4 cytokines. The results showed that live rMVA-mep elicited strongly immune responses in dose-dependent manner, and the highest level of immune responses was observed from the groups immunized with 107 TCID50 rMVA-mep among the experimental three concentrations. There were almost no difference of cytokines and neutralizing antibody titers among 107 TCID50 rMVA-mep, recombinant ED3 and inactivated JEV vaccine. It was noteworthy that rMVA-mep vaccination potentiates the Th1 and Th2-type immune responses in dose-dependent manner, and was sufficient to protect the mice survival against lethal JEV challenge. These findings demonstrated that rMVA-mep can produce adequate humoral and cellular immune responses, and protection in mice, which suggested that rMVA-mep might be an attractive candidate vaccine for preventing JEV infection.
Ignatov, Anatoly A.
2017-10-01
We study the response of low-dimensional semiconductor superlattices to strong terahertz fields on condition of a strong suppression of inelastic scattering processes of electrons caused by the polar-optical phonons. For our study, we employ a balance equations approach, which allows investigating the response of the superlattices to strong terahertz fields taking account of both the inelastic and the strongly pronounced elastic scattering of electrons. Our approach provides a way to analyze the influence of the Bloch dynamics of electrons in a superlattice miniband side by side with the effects of the electron heating on the magnitude and the frequency dependence of a superlattice current responsivity in the terahertz frequency band. Our study shows that the suppression of the inelastic scattering caused either by a reduction of the superlattice dimensionality by lateral quantization or by a strong magnetic field application can give rise to a huge enhancement of the current responsivity. This enhancement can be interpreted in terms of the well pronounced electronic bolometric effect occurring due to the efficient electron heating in the low-dimensional superlattices by the incident terahertz fields.
Das, A; D'Alessandro, D M
2016-04-28
An amidine-functionalised metal-organic framework (MOF) was shown to be an effective chemosensor in the presence of gaseous and aqueous phase CO2 by virtue of a quenched fluorescence response. This work demonstrates how multifunctional MOFs with high selectivity for CO2 may be exploited to develop CO2 chemosensors.
Nuclear structure for the crust of neutron stars and exotic nuclei
Energy Technology Data Exchange (ETDEWEB)
Goegelein, Peter
2007-07-01
In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)
Directory of Open Access Journals (Sweden)
Kwon Joong Yong
2016-05-01
Full Text Available Radiolabeled antibodies (mAbs provide efficient tools for cancer therapy. The combination of low energy β−-emissions (500 keVmax; 130 keVave along with a γ-emission for imaging makes 177Lu (T1/2 = 6.7 day a suitable radionuclide for radioimmunotherapy (RIT of tumor burdens possibly too large to treat with α-particle radiation. RIT with 177Lu-trastuzumab has proven to be effective for treatment of disseminated HER2 positive peritoneal disease in a pre-clinical model. To elucidate mechanisms originating from this RIT therapy at the molecular level, tumor bearing mice (LS-174T intraperitoneal xenografts were treated with 177Lu-trastuzumab comparatively to animals treated with a non-specific control, 177Lu-HuIgG, and then to prior published results obtained using 212Pb-trastuzumab, an α-particle RIT agent. 177Lu-trastuzumab induced cell death via DNA double strand breaks (DSB, caspase-3 apoptosis, and interfered with DNA-PK expression, which is associated with the repair of DNA non-homologous end joining damage. This contrasts to prior results, wherein 212Pb-trastuzumab was found to down-regulate RAD51, which is involved with homologous recombination DNA damage repair. 177Lu-trastuzumab therapy was associated with significant chromosomal disruption and up-regulation of genes in the apoptotic process. These results suggest an inhibition of the repair mechanism specific to the type of radiation damage being inflicted by either high or low linear energy transfer radiation. Understanding the mechanisms of action of β−- and α-particle RIT comparatively through an in vivo tumor environment offers real information suitable to enhance combination therapy regimens involving α- and β−-particle RIT for the management of intraperitoneal disease.
Tuey, R. C.
1972-01-01
Computer solutions of linear programming problems are outlined. Information covers vector spaces, convex sets, and matrix algebra elements for solving simultaneous linear equations. Dual problems, reduced cost analysis, ranges, and error analysis are illustrated.
African Journals Online (AJOL)
by considering two linear transforms of the unbiased estimator of the coefﬁcients of the multiple linear regression model. Key words/phrases: Admissibility, linear transforms, multivariate statistics, strong-and weak mean square criteria. INTRODUCTION. Improvement of estimation and prediction by introducing biased ...
Lawson, C. L.; Krogh, F. T.; Gold, S. S.; Kincaid, D. R.; Sullivan, J.; Williams, E.; Hanson, R. J.; Haskell, K.; Dongarra, J.; Moler, C. B.
1982-01-01
The Basic Linear Algebra Subprograms (BLAS) library is a collection of 38 FORTRAN-callable routines for performing basic operations of numerical linear algebra. BLAS library is portable and efficient source of basic operations for designers of programs involving linear algebriac computations. BLAS library is supplied in portable FORTRAN and Assembler code versions for IBM 370, UNIVAC 1100 and CDC 6000 series computers.
Yu, Jen-Shiang K; Yu, Chin-Hui
2002-01-01
One of the most frequently used packages for electronic structure research, GAUSSIAN 98, is compiled on Linux systems with various hardware configurations, including AMD Athlon (with the "Thunderbird" core), AthlonMP, and AthlonXP (with the "Palomino" core) systems as well as the Intel Pentium 4 (with the "Willamette" core) machines. The default PGI FORTRAN compiler (pgf77) and the Intel FORTRAN compiler (ifc) are respectively employed with different architectural optimization options to compile GAUSSIAN 98 and test the performance improvement. In addition to the BLAS library included in revision A.11 of this package, the Automatically Tuned Linear Algebra Software (ATLAS) library is linked against the binary executables to improve the performance. Various Hartree-Fock, density-functional theories, and the MP2 calculations are done for benchmarking purposes. It is found that the combination of ifc with ATLAS library gives the best performance for GAUSSIAN 98 on all of these PC-Linux computers, including AMD and Intel CPUs. Even on AMD systems, the Intel FORTRAN compiler invariably produces binaries with better performance than pgf77. The enhancement provided by the ATLAS library is more significant for post-Hartree-Fock calculations. The performance on one single CPU is potentially as good as that on an Alpha 21264A workstation or an SGI supercomputer. The floating-point marks by SpecFP2000 have similar trends to the results of GAUSSIAN 98 package.
Analytical evaluation of energy derivatives in extended systems. I. Formalism
Sun, Jun-Qiang; Bartlett, Rodney J.
1998-09-01
A method is developed to analytically evaluate energy derivatives for extended systems. Linear dependence among basis functions, which almost always occurs in extended systems and brings instability to the coupled-perturbed equations, is automatically eliminated in this method. The remaining independent basis functions are transformed into semiorthogonal orbitals. The derivatives of the orbitals and the overlap matrix over them are obtained via a set of coupled-perturbed equations, similar to those of the coupled-perturbed Hartree-Fock (CPHF) equations which are used to calculate the derivatives of the Hartree-Fock (HF) orbitals and the orbital energies. By introducing symmetrized coordinates, these coupled-perturbed equations can be easily solved. Explicit expressions for calculating gradients and Hessians of the HF energy for extended systems are given. With this method, we can calculate energy derivatives with respect to displacements of the nuclei, including those which break the translational symmetry. Therefore, the method not only provides an efficient and accurate approach to calculate energy derivatives of any order, but also enables us to determine the force constants for individual nuclei, the interatomic force constants, and phonon dispersion curves in the whole Brillouin zone. With this method, the computational cost to calculate phonon spectrum with k≠0 in the Brillouin zone is the same as that needed for the spectrum at k=0.
Hagedorn, Peter
1982-01-01
Thoroughly revised and updated, the second edition of this concise text provides an engineer's view of non-linear oscillations, explaining the most important phenomena and solution methods. Non-linear descriptions are important because under certain conditions there occur large deviations from the behaviors predicted by linear differential equations. In some cases, completely new phenomena arise that are not possible in purely linear systems. The theory of non-linear oscillations thus has important applications in classical mechanics, electronics, communications, biology, and many other branches of science. In addition to many other changes, this edition has a new section on bifurcation theory, including Hopf's theorem.
Korany, Mohamed A; Maher, Hadir M; Galal, Shereen M; Ragab, Marwa A A
2013-05-01
This manuscript discusses the application and the comparison between three statistical regression methods for handling data: parametric, nonparametric, and weighted regression (WR). These data were obtained from different chemometric methods applied to the high-performance liquid chromatography response data using the internal standard method. This was performed on a model drug Acyclovir which was analyzed in human plasma with the use of ganciclovir as internal standard. In vivo study was also performed. Derivative treatment of chromatographic response ratio data was followed by convolution of the resulting derivative curves using 8-points sin x i polynomials (discrete Fourier functions). This work studies and also compares the application of WR method and Theil's method, a nonparametric regression (NPR) method with the least squares parametric regression (LSPR) method, which is considered the de facto standard method used for regression. When the assumption of homoscedasticity is not met for analytical data, a simple and effective way to counteract the great influence of the high concentrations on the fitted regression line is to use WR method. WR was found to be superior to the method of LSPR as the former assumes that the y-direction error in the calibration curve will increase as x increases. Theil's NPR method was also found to be superior to the method of LSPR as the former assumes that errors could occur in both x- and y-directions and that might not be normally distributed. Most of the results showed a significant improvement in the precision and accuracy on applying WR and NPR methods relative to LSPR.
van der Kooij, Herman; Peterka, Robert J
2011-06-01
We developed a theory of human stance control that predicted (1) how subjects re-weight their utilization of proprioceptive and graviceptive orientation information in experiments where eyes closed stance was perturbed by surface-tilt stimuli with different amplitudes, (2) the experimentally observed increase in body sway variability (i.e. the "remnant" body sway that could not be attributed to the stimulus) with increasing surface-tilt amplitude, (3) neural controller feedback gains that determine the amount of corrective torque generated in relation to sensory cues signaling body orientation, and (4) the magnitude and structure of spontaneous body sway. Responses to surface-tilt perturbations with different amplitudes were interpreted using a feedback control model to determine control parameters and changes in these parameters with stimulus amplitude. Different combinations of internal sensory and/or motor noise sources were added to the model to identify the properties of noise sources that were able to account for the experimental remnant sway characteristics. Various behavioral criteria were investigated to determine if optimization of these criteria could predict the identified model parameters and amplitude-dependent parameter changes. Robust findings were that remnant sway characteristics were best predicted by models that included both sensory and motor noise, the graviceptive noise magnitude was about ten times larger than the proprioceptive noise, and noise sources with signal-dependent properties provided better explanations of remnant sway. Overall results indicate that humans dynamically weight sensory system contributions to stance control and tune their corrective responses to minimize the energetic effects of sensory noise and external stimuli.
Energy Technology Data Exchange (ETDEWEB)
Hill, Christopher [MIT (Massachusetts Inst. of Technology), Cambridge, MA (United States)
2015-06-15
This project investigated possible mechanisms by which melt-water pulses can induce abrupt change in the Atlantic Meridional Overturning Circulation (AMOC) magnitude. AMOC magnitude is an important ingredient in present day climate. Previous studies have hypothesized abrupt reduction in AMOC magnitude in response to influxes of glacial melt water into the North Atlantic. Notable fresh-water influxes are associated with the terminus of the last ice age. During this period large volumes of melt water accumulated behind retreating ice sheets and subsequently drained rapidly when the ice weakened sufficiently. Rapid draining of glacial lakes into the North Atlantic is a possible origin of a number of paleo-record abrupt climate shifts. These include the Younger-Dryas cooling event and the 8,200 year cooling event. The studies undertaken focused on whether the mechanistic sequence by which glacial melt-water impacts AMOC, which then impacts Northern Hemisphere global mean surface temperature, is dynamically plausible. The work has implications for better understanding past climate stability. The work also has relevance for today’s environment, in which high-latitude ice melting in Greenland appears to be driving fresh water outflows at an accelerating pace.
Blyth, T S
2002-01-01
Basic Linear Algebra is a text for first year students leading from concrete examples to abstract theorems, via tutorial-type exercises. More exercises (of the kind a student may expect in examination papers) are grouped at the end of each section. The book covers the most important basics of any first course on linear algebra, explaining the algebra of matrices with applications to analytic geometry, systems of linear equations, difference equations and complex numbers. Linear equations are treated via Hermite normal forms which provides a successful and concrete explanation of the notion of linear independence. Another important highlight is the connection between linear mappings and matrices leading to the change of basis theorem which opens the door to the notion of similarity. This new and revised edition features additional exercises and coverage of Cramer's rule (omitted from the first edition). However, it is the new, extra chapter on computer assistance that will be of particular interest to readers:...
Linearity in Process Languages
DEFF Research Database (Denmark)
Nygaard, Mikkel; Winskel, Glynn
2002-01-01
The meaning and mathematical consequences of linearity (managing without a presumed ability to copy) are studied for a path-based model of processes which is also a model of affine-linear logic. This connection yields an affine-linear language for processes, automatically respecting open-map bisi......The meaning and mathematical consequences of linearity (managing without a presumed ability to copy) are studied for a path-based model of processes which is also a model of affine-linear logic. This connection yields an affine-linear language for processes, automatically respecting open......-map bisimulation, in which a range of process operations can be expressed. An operational semantics is provided for the tensor fragment of the language. Different ways to make assemblies of processes lead to different choices of exponential, some of which respect bisimulation....
Energy Technology Data Exchange (ETDEWEB)
Wiedemann, H.
1981-11-01
Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center.
Matrices and linear transformations
Cullen, Charles G
1990-01-01
""Comprehensive . . . an excellent introduction to the subject."" - Electronic Engineer's Design Magazine.This introductory textbook, aimed at sophomore- and junior-level undergraduates in mathematics, engineering, and the physical sciences, offers a smooth, in-depth treatment of linear algebra and matrix theory. The major objects of study are matrices over an arbitrary field. Contents include Matrices and Linear Systems; Vector Spaces; Determinants; Linear Transformations; Similarity: Part I and Part II; Polynomials and Polynomial Matrices; Matrix Analysis; and Numerical Methods. The first
Efficient Non Linear Loudspeakers
DEFF Research Database (Denmark)
Petersen, Bo R.; Agerkvist, Finn T.
2006-01-01
Loudspeakers have traditionally been designed to be as linear as possible. However, as techniques for compensating non linearities are emerging, it becomes possible to use other design criteria. This paper present and examines a new idea for improving the efficiency of loudspeakers at high levels...... by changing the voice coil layout. This deliberate non-linear design has the benefit that a smaller amplifier can be used, which has the benefit of reducing system cost as well as reducing power consumption....
Carr, Joseph
1996-01-01
The linear IC market is large and growing, as is the demand for well trained technicians and engineers who understand how these devices work and how to apply them. Linear Integrated Circuits provides in-depth coverage of the devices and their operation, but not at the expense of practical applications in which linear devices figure prominently. This book is written for a wide readership from FE and first degree students, to hobbyists and professionals.Chapter 1 offers a general introduction that will provide students with the foundations of linear IC technology. From chapter 2 onwa
Statistical Mechanics and Applications in Condensed Matter
Di Castro, Carlo; Raimondi, Roberto
2015-08-01
Preface; 1. Thermodynamics: a brief overview; 2. Kinetics; 3. From Boltzmann to Gibbs; 4. More ensembles; 5. The thermodynamic limit and its thermodynamic stability; 6. Density matrix and quantum statistical mechanics; 7. The quantum gases; 8. Mean-field theories and critical phenomena; 9. Second quantization and Hartree-Fock approximation; 10. Linear response and fluctuation-dissipation theorem in quantum systems: equilibrium and small deviations; 11. Brownian motion and transport in disordered systems; 12. Fermi liquids; 13. The Landau theory of the second order phase transitions; 14. The Landau-Wilson model for critical phenomena; 15. Superfluidity and superconductivity; 16. The scaling theory; 17. The renormalization group approach; 18. Thermal Green functions; 19. The microscopic foundations of Fermi liquids; 20. The Luttinger liquid; 21. Quantum interference effects in disordered electron systems; Appendix A. The central limit theorem; Appendix B. Some useful properties of the Euler Gamma function; Appendix C. Proof of the second theorem of Yang and Lee; Appendix D. The most probable distribution for the quantum gases; Appendix E. Fermi-Dirac and Bose-Einstein integrals; Appendix F. The Fermi gas in a uniform magnetic field: Landau diamagnetism; Appendix G. Ising and gas-lattice models; Appendix H. Sum over discrete Matsubara frequencies; Appendix I. Hydrodynamics of the two-fluid model of superfluidity; Appendix J. The Cooper problem in the theory of superconductivity; Appendix K. Superconductive fluctuations phenomena; Appendix L. Diagrammatic aspects of the exact solution of the Tomonaga Luttinger model; Appendix M. Details on the theory of the disordered Fermi liquid; References; Author index; Index.
2013-01-01
Background In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Results Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. Conclusions A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation. PMID:24171724
Khuri, Andre I
2009-01-01
Supported by a large number of examples, this book provides a foundation in the theory of linear models and explores the developments in data analysis. It encompasses a wide variety of topics in linear models that incorporate the classical approach and other trends and modeling techniques.
Permafrost Hazards and Linear Infrastructure
Stanilovskaya, Julia; Sergeev, Dmitry
2014-05-01
The international experience of linear infrastructure planning, construction and exploitation in permafrost zone is being directly tied to the permafrost hazard assessment. That procedure should also consider the factors of climate impact and infrastructure protection. The current global climate change hotspots are currently polar and mountain areas. Temperature rise, precipitation and land ice conditions change, early springs occur more often. The big linear infrastructure objects cross the territories with different permafrost conditions which are sensitive to the changes in air temperature, hydrology, and snow accumulation which are connected to climatic dynamics. One of the most extensive linear structures built on permafrost worldwide are Trans Alaskan Pipeline (USA), Alaska Highway (Canada), Qinghai-Xizang Railway (China) and Eastern Siberia - Pacific Ocean Oil Pipeline (Russia). Those are currently being influenced by the regional climate change and permafrost impact which may act differently from place to place. Thermokarst is deemed to be the most dangerous process for linear engineering structures. Its formation and development depend on the linear structure type: road or pipeline, elevated or buried one. Zonal climate and geocryological conditions are also of the determining importance here. All the projects are of the different age and some of them were implemented under different climatic conditions. The effects of permafrost thawing have been recorded every year since then. The exploration and transportation companies from different countries maintain the linear infrastructure from permafrost degradation in different ways. The highways in Alaska are in a good condition due to governmental expenses on annual reconstructions. The Chara-China Railroad in Russia is under non-standard condition due to intensive permafrost response. Standards for engineering and construction should be reviewed and updated to account for permafrost hazards caused by the
Axler, Sheldon
2015-01-01
This best-selling textbook for a second course in linear algebra is aimed at undergrad math majors and graduate students. The novel approach taken here banishes determinants to the end of the book. The text focuses on the central goal of linear algebra: understanding the structure of linear operators on finite-dimensional vector spaces. The author has taken unusual care to motivate concepts and to simplify proofs. A variety of interesting exercises in each chapter helps students understand and manipulate the objects of linear algebra. The third edition contains major improvements and revisions throughout the book. More than 300 new exercises have been added since the previous edition. Many new examples have been added to illustrate the key ideas of linear algebra. New topics covered in the book include product spaces, quotient spaces, and dual spaces. Beautiful new formatting creates pages with an unusually pleasant appearance in both print and electronic versions. No prerequisites are assumed other than the ...
Directory of Open Access Journals (Sweden)
R mesri
2015-11-01
Full Text Available ABSTRACT Background & purpose: Hydatidosis is a zoonotic disease that caused by infection with the larvae of Echinococcus granulosus. Different antigens produced in larval stage of this parasite that recombinant vaccine base these antigens created significant immunity in infected animals. One of the important antigens is p14-3-3 that it's recombinant antigen created considerable immunity in mouse models. In this study according to the high immunity of antigen epitopes region the coding sequence of T-cell epitopes of P14-3-3 was cloned into pEGFP-N1vector in order to produce an effective DNA vaccine model to stimulate high level of Th1 immune response. Material and method: In this study bioinformatics tools were used to prediction of linear T-Cell epitopes of Echinococcus granulosus P14-3-3 &zeta antigen. The nucleotide coding sequence of these epitopes was synthesized by PCR. the ampliqon was digested with XhoI restriction enzyme and cloned into pEGFP–N1 vector That has been purificated by modified sambrook method with CaCl2 and PEG6000..Positive colony was selected by direct colony PCR and confirmed by the sequencing.and evaluation of it's expression in Eukaryotic cells was done by transformed to CHO cell line with electroporation. Results: Linear T-cell epitopes of Echinococcus granulosus P14-3-3 after prediction,synthesis and amplification wae successfully cloned into pEGFP-N1 vector that purificated by new method with maximum vector and minimum RNA concentration.The expression of new constract in CHO cell line as a eukaryotic cells achivment by fluorescent microscope and will be used as a DNA vaccine model to evaluation immuno response in mouse models. Discussion: Successfully cloning of The linear T-cell epitppes coding sequence of Echinococcus granulosus P14-3-3&zeta antigen into pEGFP-N1 verificated by sequencing and fluorscent microscope images demonstrated expression of recombinant protein in CHO cell line
Linear response function for coupled hyperbolic attractors
Jiang, M
2004-01-01
We prove that when we take the thermodynamic limit in the context of coupled hyperbolic attractors, Ruelle's derivative formula of the SRB measure with respect to the underlying dynamical system remains true if one of the terms is interpreted appropriately.
General linear response analysis of anelasticity
Indian Academy of Sciences (India)
function and generalized compliance) of a system under an applied stress, in terms of the equilibrium strain auto-correlation. These results extend an earlier analysis to cover inhomogeneous stresses and the tensor nature of the variables. For anelasti- city due to point defects, we express the strain compactly in terms of the ...
Tunneling of heat: Beyond linear response regime
Walczak, Kamil; Saroka, David
2018-02-01
We examine nanoscale processes of heat (energy) transfer as carried by electrons tunneling via potential barriers and molecular interconnects between two heat reservoirs (thermal baths). For that purpose, we use Landauer-type formulas to calculate thermal conductance and quadratic correction to heat flux flowing via quantum systems. As an input, we implement analytical expressions for transmission functions related to simple potential barriers and atomic bridges. Our results are discussed with respect to energy of tunneling electrons, temperature, the presence of resonant states, and specific parameters characterizing potential barriers as well as heat carriers. The simplicity of semi-analytical models developed by us allows to fit experimental data and extract crucial information about the values of model parameters. Further investigations are expected for more realistic transmission functions, while time-dependent aspects of nanoscale heat transfer may be addressed by using the concept of wave packets scattered on potential barriers and point-like defects within regular (periodic) nanostructures.
Linearity in Process Languages
DEFF Research Database (Denmark)
Nygaard, Mikkel; Winskel, Glynn
2002-01-01
The meaning and mathematical consequences of linearity (managing without a presumed ability to copy) are studied for a path-based model of processes which is also a model of affine-linear logic. This connection yields an affine-linear language for processes, automatically respecting open......-map bisimulation, in which a range of process operations can be expressed. An operational semantics is provided for the tensor fragment of the language. Different ways to make assemblies of processes lead to different choices of exponential, some of which respect bisimulation....
Weisberg, Sanford
2013-01-01
Praise for the Third Edition ""...this is an excellent book which could easily be used as a course text...""-International Statistical Institute The Fourth Edition of Applied Linear Regression provides a thorough update of the basic theory and methodology of linear regression modeling. Demonstrating the practical applications of linear regression analysis techniques, the Fourth Edition uses interesting, real-world exercises and examples. Stressing central concepts such as model building, understanding parameters, assessing fit and reliability, and drawing conclusions, the new edition illus
Schneider, Hans
1989-01-01
Linear algebra is one of the central disciplines in mathematics. A student of pure mathematics must know linear algebra if he is to continue with modern algebra or functional analysis. Much of the mathematics now taught to engineers and physicists requires it.This well-known and highly regarded text makes the subject accessible to undergraduates with little mathematical experience. Written mainly for students in physics, engineering, economics, and other fields outside mathematics, the book gives the theory of matrices and applications to systems of linear equations, as well as many related t
Amir-Moez, A R; Sneddon, I N
1962-01-01
Elements of Linear Space is a detailed treatment of the elements of linear spaces, including real spaces with no more than three dimensions and complex n-dimensional spaces. The geometry of conic sections and quadric surfaces is considered, along with algebraic structures, especially vector spaces and transformations. Problems drawn from various branches of geometry are given.Comprised of 12 chapters, this volume begins with an introduction to real Euclidean space, followed by a discussion on linear transformations and matrices. The addition and multiplication of transformations and matrices a
Abian, Alexander
1973-01-01
Linear Associative Algebras focuses on finite dimensional linear associative algebras and the Wedderburn structure theorems.The publication first elaborates on semigroups and groups, rings and fields, direct sum and tensor product of rings, and polynomial and matrix rings. The text then ponders on vector spaces, including finite dimensional vector spaces and matrix representation of vectors. The book takes a look at linear associative algebras, as well as the idempotent and nilpotent elements of an algebra, ideals of an algebra, total matrix algebras and the canonical forms of matrices, matrix
... View full size with caption Related Articles and Media External Beam Therapy (EBT) Intensity-Modulated Radiation Therapy (IMRT) Image-guided Radiation Therapy (IGRT) Stereotactic Radiosurgery (SRS) and Stereotactic Body Radiotherapy (SBRT) Images related to Linear Accelerator Sponsored ...
DEFF Research Database (Denmark)
Høskuldsson, Agnar
1996-01-01
Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....
Computational Modeling of Light Induced Transformations in Organic Molecule
2008-08-31
ground states with restricted Hartree- Fock method ( RHF ). The energies of the excited states are found within the configuration interaction approach...isolated retinal. We calculated the potential energy vs torsion angle for the ground state S0 with Restricted Hartree-Fock ( RHF ) method and 7
VISSER, O; VISSCHER, L; AERTS, PJC; NIEUWPOORT, WC
1992-01-01
We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of
Blyth, T S
2002-01-01
Most of the introductory courses on linear algebra develop the basic theory of finite dimensional vector spaces, and in so doing relate the notion of a linear mapping to that of a matrix. Generally speaking, such courses culminate in the diagonalisation of certain matrices and the application of this process to various situations. Such is the case, for example, in our previous SUMS volume Basic Linear Algebra. The present text is a continuation of that volume, and has the objective of introducing the reader to more advanced properties of vector spaces and linear mappings, and consequently of matrices. For readers who are not familiar with the contents of Basic Linear Algebra we provide an introductory chapter that consists of a compact summary of the prerequisites for the present volume. In order to consolidate the student's understanding we have included a large num ber of illustrative and worked examples, as well as many exercises that are strategi cally placed throughout the text. Solutions to the ex...
Linear System of Equations, Matrix Inversion, and Linear Programming Using MS Excel
El-Gebeily, M.; Yushau, B.
2008-01-01
In this note, we demonstrate with illustrations two different ways that MS Excel can be used to solve Linear Systems of Equation, Linear Programming Problems, and Matrix Inversion Problems. The advantage of using MS Excel is its availability and transparency (the user is responsible for most of the details of how a problem is solved). Further, we…
Linear programming using Matlab
Ploskas, Nikolaos
2017-01-01
This book offers a theoretical and computational presentation of a variety of linear programming algorithms and methods with an emphasis on the revised simplex method and its components. A theoretical background and mathematical formulation is included for each algorithm as well as comprehensive numerical examples and corresponding MATLAB® code. The MATLAB® implementations presented in this book are sophisticated and allow users to find solutions to large-scale benchmark linear programs. Each algorithm is followed by a computational study on benchmark problems that analyze the computational behavior of the presented algorithms. As a solid companion to existing algorithmic-specific literature, this book will be useful to researchers, scientists, mathematical programmers, and students with a basic knowledge of linear algebra and calculus. The clear presentation enables the reader to understand and utilize all components of simplex-type methods, such as presolve techniques, scaling techniques, pivoting ru...
Banach, S
1987-01-01
This classic work by the late Stefan Banach has been translated into English so as to reach a yet wider audience. It contains the basics of the algebra of operators, concentrating on the study of linear operators, which corresponds to that of the linear forms a1x1 + a2x2 + ... + anxn of algebra.The book gathers results concerning linear operators defined in general spaces of a certain kind, principally in Banach spaces, examples of which are: the space of continuous functions, that of the pth-power-summable functions, Hilbert space, etc. The general theorems are interpreted in various mathematical areas, such as group theory, differential equations, integral equations, equations with infinitely many unknowns, functions of a real variable, summation methods and orthogonal series.A new fifty-page section (``Some Aspects of the Present Theory of Banach Spaces'''') complements this important monograph.
Hogben, Leslie
2013-01-01
With a substantial amount of new material, the Handbook of Linear Algebra, Second Edition provides comprehensive coverage of linear algebra concepts, applications, and computational software packages in an easy-to-use format. It guides you from the very elementary aspects of the subject to the frontiers of current research. Along with revisions and updates throughout, the second edition of this bestseller includes 20 new chapters.New to the Second EditionSeparate chapters on Schur complements, additional types of canonical forms, tensors, matrix polynomials, matrix equations, special types of
Linear Algebra Thoroughly Explained
Vujičić, Milan
2008-01-01
Linear Algebra Thoroughly Explained provides a comprehensive introduction to the subject suitable for adoption as a self-contained text for courses at undergraduate and postgraduate level. The clear and comprehensive presentation of the basic theory is illustrated throughout with an abundance of worked examples. The book is written for teachers and students of linear algebra at all levels and across mathematics and the applied sciences, particularly physics and engineering. It will also be an invaluable addition to research libraries as a comprehensive resource book for the subject.
Linearly Adjustable International Portfolios
Fonseca, R. J.; Kuhn, D.; Rustem, B.
2010-09-01
We present an approach to multi-stage international portfolio optimization based on the imposition of a linear structure on the recourse decisions. Multiperiod decision problems are traditionally formulated as stochastic programs. Scenario tree based solutions however can become intractable as the number of stages increases. By restricting the space of decision policies to linear rules, we obtain a conservative tractable approximation to the original problem. Local asset prices and foreign exchange rates are modelled separately, which allows for a direct measure of their impact on the final portfolio value.
Taheri, M; Mortazavi, S M J; Moradi, M; Mansouri, Sh; Nouri, F; Mortazavi, S A R; Bahmanzadegan, F
2015-09-01
Drug resistance is widely believed to be an increasingly serious threat to global public health. We have previously reported that short term exposure of microorganisms to diagnostic ultrasound waves could significantly alter their sensitivity to antibiotics. In our previous studies, Klebsiella pneumoniae showed major differences in the sensitivity to antibiotics in exposed and non-exposed samples. This study was aimed at investigating the alteration of antibiotic resistance of Klebsiella pneumonia, after exposure to Wi-Fi 2.4 GHz electromagnetic radiofrequency radiation. In this in vitro study, three replicate agar plates were used for each test. The antibiotic susceptibility test was carried out using disc diffusion method on Mueller Hinton agar plates and the inhibition zones in both control and exposed groups were measured. A common Wi-Fi router was used in this study as the radiofrequency exposure source. Irradiated samples were exposed to Wi-Fi radiofrequency radiation for 3, 4.5 and 8 hours. Statistically significant variations of sensitivity to antibiotics were found for all studied antibiotics after 4.5 hours of RF exposure, compared to non-exposed bacteria. Interestingly, the mean diameters of the inhibition zones after 3 hours of exposure were less than those exposed for 4.5 hours. Following this rise in the sensitivity to antibiotics, a fall was observed in the bacteria exposed for 8 hours for all studied antibiotics. The findings of this study show a statistically significant rise in the sensitivity of Klebsiella pneumoniae to different antibiotics after 4.5 hours of exposure to 2.4 GHz Wi-Fi radiation, followed by a fall after 8 hours of exposure. These observations can be interpreted by the concept of non-linearity in the responses of Klebsiella pneumoniae to different antibiotics after exposure to electromagnetic radiofrequency radiation. As in this study a minimum level of effect was needed for the induction of adaptive response, these results also
Slaughter, Andrew R; Palmer, Carolyn G; Muller, Wilhelmine J
2007-04-01
In aquatic ecotoxicology, acute to chronic ratios (ACRs) are often used to predict chronic responses from available acute data to derive water quality guidelines, despite many problems associated with this method. This paper explores the comparative protectiveness and accuracy of predicted guideline values derived from the ACR, linear regression analysis (LRA), and multifactor probit analysis (MPA) extrapolation methods applied to acute toxicity data for aquatic macroinvertebrates. Although the authors of the LRA and MPA methods advocate the use of extrapolated lethal effects in the 0.01% to 10% lethal concentration (LC0.01-LC10) range to predict safe chronic exposure levels to toxicants, the use of an extrapolated LC50 value divided by a safety factor of 5 was in addition explored here because of higher statistical confidence surrounding the LC50 value. The LRA LC50/5 method was found to compare most favorably with available experimental chronic toxicity data and was therefore most likely to be sufficiently protective, although further validation with the use of additional species is needed. Values derived by the ACR method were the least protective. It is suggested that there is an argument for the replacement of ACRs in developing water quality guidelines by the LRA LC50/5 method.
Kim, Yong-Hyun; Kim, Ki-Hyun
2013-01-01
A statistical approach was investigated to estimate the concentration of compounds lacking authentic standards/surrogates (CLASS). As a means to assess the reliability of this approach, the response factor (RF) of CLASS is derived by predictive equations based on a linear regression (LR) analysis between the actual RF (by external calibration) of 18 reference volatile organic compounds (VOCs) consisting of six original functional groups and their physicochemical parameters ((1) carbon number (CN), (2) molecular weight (MW), and (3) boiling point (BP)). If the experimental bias is estimated in terms of percent difference (PD) between the actual and projected RF, the least bias for 18 VOCs is found from CN (17.9 ± 19.0%). In contrast, the PD values against MW and BP are 40.6% and 81.5%, respectively. Predictive equations were hence derived via an LR analysis between the actual RF and CN for 29 groups: (1) one group consisting of all 18 reference VOCs, (2) three out of six original functional groups, and (3) 25 groups formed randomly from the six functional groups. The applicability of this method was tested by fitting these 29 equations into each of the six original functional groups. According to this approach, the mean PD for 18 compounds dropped as low as 5.60 ± 5.63%. This approach can thus be used as a practical tool to assess the quantitative data for CLASS.
Varying-coefficient functional linear regression
Wu, Yichao; Fan, Jianqing; Müller, Hans-Georg
2010-01-01
Functional linear regression analysis aims to model regression relations which include a functional predictor. The analog of the regression parameter vector or matrix in conventional multivariate or multiple-response linear regression models is a regression parameter function in one or two arguments. If, in addition, one has scalar predictors, as is often the case in applications to longitudinal studies, the question arises how to incorporate these into a functional regression model. We study...
Radiotherapy treatment planning linear-quadratic radiobiology
Chapman, J Donald
2015-01-01
Understand Quantitative Radiobiology from a Radiation Biophysics PerspectiveIn the field of radiobiology, the linear-quadratic (LQ) equation has become the standard for defining radiation-induced cell killing. Radiotherapy Treatment Planning: Linear-Quadratic Radiobiology describes tumor cell inactivation from a radiation physics perspective and offers appropriate LQ parameters for modeling tumor and normal tissue responses.Explore the Latest Cell Killing Numbers for Defining Iso-Effective Cancer TreatmentsThe book compil
Interior point decoding for linear vector channels
Energy Technology Data Exchange (ETDEWEB)
Wadayama, T [Nagoya Institute of Technology, Gokiso, Showa-ku, Nagoya, Aichi, 466-8555 (Japan)], E-mail: wadayama@nitech.ac.jp
2008-01-15
In this paper, a novel decoding algorithm for low-density parity-check (LDPC) codes based on convex optimization is presented. The decoding algorithm, called interior point decoding, is designed for linear vector channels. The linear vector channels include many practically important channels such as inter-symbol interference channels and partial response channels. It is shown that the maximum likelihood decoding (MLD) rule for a linear vector channel can be relaxed to a convex optimization problem, which is called a relaxed MLD problem.
Dobbs, David E.
2013-01-01
A direct method is given for solving first-order linear recurrences with constant coefficients. The limiting value of that solution is studied as "n to infinity." This classroom note could serve as enrichment material for the typical introductory course on discrete mathematics that follows a calculus course.
Linear Projective Program Syntax
Bergstra, J.A.; Bethke, I.
2004-01-01
Based on an extremely simple program notation more advanced program features can be developed in linear projective program syntax such as conditional statements, while loops, recursion, use of an evaluation stack, object classes, method calls etc. Taking care of a cumulative and bottom up
Temporal Linear System Structure
Willigenburg, van L.G.; Koning, de W.L.
2008-01-01
Piecewise constant rank systems and the differential Kalman decomposition are introduced in this note. Together these enable the detection of temporal uncontrollability/unreconstructability of linear continuous-time systems. These temporal properties are not detected by any of the four conventional
IDENTIFICATION OF LINEAR DYNAMIC SYSTEMS,
CONTROL SYSTEMS , LINEAR SYSTEMS ), (*LINEAR SYSTEMS , IDENTIFICATION ), REAL TIME, MONTE CARLO METHOD, LEAST SQUARES METHOD, SERIES(MATHEMATICS), STOCHASTIC PROCESSES, MATHEMATICAL PREDICTION, OPTIMIZATION, STABILITY
Extended linear chain compounds
Linear chain substances span a large cross section of contemporary chemistry ranging from covalent polymers, to organic charge transfer com plexes to nonstoichiometric transition metal coordination complexes. Their commonality, which coalesced intense interest in the theoretical and exper imental solid state physics/chemistry communities, was based on the obser vation that these inorganic and organic polymeric substrates exhibit striking metal-like electrical and optical properties. Exploitation and extension of these systems has led to the systematic study of both the chemistry and physics of highly and poorly conducting linear chain substances. To gain a salient understanding of these complex materials rich in anomalous aniso tropic electrical, optical, magnetic, and mechanical properties, the conver gence of diverse skills and talents was required. The constructive blending of traditionally segregated disciplines such as synthetic and physical organic, inorganic, and polymer chemistry, crystallog...
The International Linear Collider
Directory of Open Access Journals (Sweden)
List Benno
2014-04-01
Full Text Available The International Linear Collider (ILC is a proposed e+e− linear collider with a centre-of-mass energy of 200–500 GeV, based on superconducting RF cavities. The ILC would be an ideal machine for precision studies of a light Higgs boson and the top quark, and would have a discovery potential for new particles that is complementary to that of LHC. The clean experimental conditions would allow the operation of detectors with extremely good performance; two such detectors, ILD and SiD, are currently being designed. Both make use of novel concepts for tracking and calorimetry. The Japanese High Energy Physics community has recently recommended to build the ILC in Japan.
Linearity and Non-linearity of Photorefractive effect in Materials ...
African Journals Online (AJOL)
In this paper we have studied the Linearity and Non-linearity of Photorefractive effect in materials using the band transport model. For low light beam intensities the change in the refractive index is proportional to the electric field for linear optics while for non- linear optics the change in refractive index is directly proportional ...
Zimmermann, Frank
2001-01-01
Proceeding from the collision point towards the source, we discuss purpose and design concepts of the various linear-collider subsystems, as well as important mechanisms of emittance dilution, beam diagnostics, and advanced tuning methods. In particular, we address beamstrahlung, linac emittance degradation due to dispersion and wake fields, scaling of damping-ring parameters with collider energy, fast beam-ion and electron-cloud instabilities, coherent synchrotron radiation, and rf guns. Five case studies are examined in detail.
Graffi, Dario
2011-01-01
L. Cesari: Non-linear analysis.- J.K. Hale: Oscillations in neutral functional differential equations.- M. Jean: Elements de la theorie des equations differentielles avec commandes.- J. Mawhin: Un apercu des recherches belges en theorie des equations differentielles ordinaires dans le champ reel entre 1967 et 1972.- Yu A. Mitropol'skii: Certains aspects des progres de la methode de centrage.- Th. Vogel: Quelques problemes non lineaires en physique mathematique.