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Sample records for spectral density function

  1. Spectral function from Reduced Density Matrix Functional Theory

    Science.gov (United States)

    Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

    2015-03-01

    In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

  2. Stochastic chaos induced by diffusion processes with identical spectral density but different probability density functions.

    Science.gov (United States)

    Lei, Youming; Zheng, Fan

    2016-12-01

    Stochastic chaos induced by diffusion processes, with identical spectral density but different probability density functions (PDFs), is investigated in selected lightly damped Hamiltonian systems. The threshold amplitude of diffusion processes for the onset of chaos is derived by using the stochastic Melnikov method together with a mean-square criterion. Two quasi-Hamiltonian systems, namely, a damped single pendulum and damped Duffing oscillator perturbed by stochastic excitations, are used as illustrative examples. Four different cases of stochastic processes are taking as the driving excitations. It is shown that in such two systems the spectral density of diffusion processes completely determines the threshold amplitude for chaos, regardless of the shape of their PDFs, Gaussian or otherwise. Furthermore, the mean top Lyapunov exponent is employed to verify analytical results. The results obtained by numerical simulations are in accordance with the analytical results. This demonstrates that the stochastic Melnikov method is effective in predicting the onset of chaos in the quasi-Hamiltonian systems.

  3. CRISS power spectral density

    International Nuclear Information System (INIS)

    Vaeth, W.

    1979-04-01

    The correlation of signal components at different frequencies like higher harmonics cannot be detected by a normal power spectral density measurement, since this technique correlates only components at the same frequency. This paper describes a special method for measuring the correlation of two signal components at different frequencies: the CRISS power spectral density. From this new function in frequency analysis, the correlation of two components can be determined quantitatively either they stem from one signal or from two diverse signals. The principle of the method, suitable for the higher harmonics of a signal as well as for any other frequency combinations is shown for the digital frequency analysis technique. Two examples of CRISS power spectral densities demonstrates the operation of the new method. (orig.) [de

  4. Spectral density analysis of time correlation functions in lattice QCD using the maximum entropy method

    International Nuclear Information System (INIS)

    Fiebig, H. Rudolf

    2002-01-01

    We study various aspects of extracting spectral information from time correlation functions of lattice QCD by means of Bayesian inference with an entropic prior, the maximum entropy method (MEM). Correlator functions of a heavy-light meson-meson system serve as a repository for lattice data with diverse statistical quality. Attention is given to spectral mass density functions, inferred from the data, and their dependence on the parameters of the MEM. We propose to employ simulated annealing, or cooling, to solve the Bayesian inference problem, and discuss the practical issues of the approach

  5. Effects of motor programming on the power spectral density function of finger and wrist movements

    NARCIS (Netherlands)

    Van Galen, G P; Van Doorn, R R; Schomaker, L R

    Power spectral density analysis was applied to the frequency content of the acceleration signal of pen movements in line drawing. The relative power in frequency bands between 1 and 32 Hz was measured as a function of motoric and anatomic task demands. Results showed a decrease of power at the lower

  6. Seismic analysis of a NPP reactor building using spectrum-compatible power spectral density functions

    International Nuclear Information System (INIS)

    Venancio Filho, F.; DeCarvalho Santos, S.H.; Joia, L.A.

    1987-01-01

    A numerical methodology to obtain Power Spectral Density Functions (PSDF) of ground accelerations, compatible with a given design response spectrum is presented. The PSDF's are derived from the statistical analysis of the amplitudes of the frequency components in a set of artificially generated time-histories matching the given spectrum. A so obtained PSDF is then used in the stochastic analysis of a NPP Reactor Building. The main results of this analysis are compared with the ones obtained by deterministic methods

  7. Seismic analysis of a NPP reactor building using spectrum-compatible power spectral density functions

    International Nuclear Information System (INIS)

    Venancio Filho, F.; Joia, L.A.

    1987-01-01

    A numerical methodology to obtain Power Spectral Density Functions (PSDF) of ground accelerations, compatible with a given design response spectrum is presented. The PSDF's are derived from the statistical analysis of the amplitudes of the frequency components in a set of artificially generated time-histories matching the given spectrum. A so obtained PSDF is then used in the stochastic analysis of a reactor building. The main results of this analysis are compared with the ones obtained by deterministic methods. (orig./HP)

  8. Assessing a learning process with functional ANOVA estimators of EEG power spectral densities.

    Science.gov (United States)

    Gutiérrez, David; Ramírez-Moreno, Mauricio A

    2016-04-01

    We propose to assess the process of learning a task using electroencephalographic (EEG) measurements. In particular, we quantify changes in brain activity associated to the progression of the learning experience through the functional analysis-of-variances (FANOVA) estimators of the EEG power spectral density (PSD). Such functional estimators provide a sense of the effect of training in the EEG dynamics. For that purpose, we implemented an experiment to monitor the process of learning to type using the Colemak keyboard layout during a twelve-lessons training. Hence, our aim is to identify statistically significant changes in PSD of various EEG rhythms at different stages and difficulty levels of the learning process. Those changes are taken into account only when a probabilistic measure of the cognitive state ensures the high engagement of the volunteer to the training. Based on this, a series of statistical tests are performed in order to determine the personalized frequencies and sensors at which changes in PSD occur, then the FANOVA estimates are computed and analyzed. Our experimental results showed a significant decrease in the power of [Formula: see text] and [Formula: see text] rhythms for ten volunteers during the learning process, and such decrease happens regardless of the difficulty of the lesson. These results are in agreement with previous reports of changes in PSD being associated to feature binding and memory encoding.

  9. THE X-RAY POWER SPECTRAL DENSITY FUNCTION OF THE SEYFERT ACTIVE GALACTIC NUCLEUS NGC 7469

    International Nuclear Information System (INIS)

    Markowitz, A.

    2010-01-01

    We present the broadband X-ray power spectral density (PSD) function of the X-ray-luminous Seyfert 1.2 NGC 7469, measured from Rossi X-ray Timing Explorer monitoring data and two XMM-Newton observations. We find significant evidence for a turnover in the 2-10 keV PSD at a temporal frequency of 2.0 +3.0 -0.8 x 10 -6 Hz or 1.0 +3.0 -0.6 x 10 -6 Hz, depending on the exact form of the break (sharply broken or slowly bending power law, respectively). The 'surrogate' Monte Carlo method of Press et al. was used to map out the probability distributions of PSD model parameters and obtain reliable uncertainties (68% confidence limits quoted here). The corresponding break timescale of 5.8 ± 3.5 days or 11.6 +17.5 -8.7 days, respectively, is consistent with the empirical relation between PSD break timescale, black hole mass, and bolometric luminosity of McHardy et al. Compared to the 2-10 keV PSD, the 10-20 keV PSD has a much flatter shape at high temporal frequencies, and no PSD break is significantly detected, suggesting an energy-dependent evolution not unlike that exhibited by several Galactic black hole systems.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

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

    Science.gov (United States)

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

    2015-04-14

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

  12. A spectral scheme for Kohn–Sham density functional theory of clusters

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Amartya S., E-mail: baner041@umn.edu; Elliott, Ryan S., E-mail: relliott@umn.edu; James, Richard D., E-mail: james@umn.edu

    2015-04-15

    Starting from the observation that one of the most successful methods for solving the Kohn–Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn–Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn–Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

  13. A spectral scheme for Kohn-Sham density functional theory of clusters

    Science.gov (United States)

    Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.

    2015-04-01

    Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems - the plane-wave method - is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

  14. A spectral scheme for Kohn–Sham density functional theory of clusters

    International Nuclear Information System (INIS)

    Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.

    2015-01-01

    Starting from the observation that one of the most successful methods for solving the Kohn–Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn–Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn–Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed

  15. Nonparametric Collective Spectral Density Estimation and Clustering

    KAUST Repository

    Maadooliat, Mehdi

    2017-04-12

    In this paper, we develop a method for the simultaneous estimation of spectral density functions (SDFs) for a collection of stationary time series that share some common features. Due to the similarities among the SDFs, the log-SDF can be represented using a common set of basis functions. The basis shared by the collection of the log-SDFs is estimated as a low-dimensional manifold of a large space spanned by a pre-specified rich basis. A collective estimation approach pools information and borrows strength across the SDFs to achieve better estimation efficiency. Also, each estimated spectral density has a concise representation using the coefficients of the basis expansion, and these coefficients can be used for visualization, clustering, and classification purposes. The Whittle pseudo-maximum likelihood approach is used to fit the model and an alternating blockwise Newton-type algorithm is developed for the computation. A web-based shiny App found at

  16. Nonparametric Collective Spectral Density Estimation and Clustering

    KAUST Repository

    Maadooliat, Mehdi; Sun, Ying; Chen, Tianbo

    2017-01-01

    In this paper, we develop a method for the simultaneous estimation of spectral density functions (SDFs) for a collection of stationary time series that share some common features. Due to the similarities among the SDFs, the log-SDF can be represented using a common set of basis functions. The basis shared by the collection of the log-SDFs is estimated as a low-dimensional manifold of a large space spanned by a pre-specified rich basis. A collective estimation approach pools information and borrows strength across the SDFs to achieve better estimation efficiency. Also, each estimated spectral density has a concise representation using the coefficients of the basis expansion, and these coefficients can be used for visualization, clustering, and classification purposes. The Whittle pseudo-maximum likelihood approach is used to fit the model and an alternating blockwise Newton-type algorithm is developed for the computation. A web-based shiny App found at

  17. Hamiltonian indices and rational spectral densities

    Science.gov (United States)

    Byrnes, C. I.; Duncan, T. E.

    1980-01-01

    Several (global) topological properties of various spaces of linear systems, particularly symmetric, lossless, and Hamiltonian systems, and multivariable spectral densities of fixed McMillan degree are announced. The study is motivated by a result asserting that on a connected but not simply connected manifold, it is not possible to find a vector field having a sink as its only critical point. In the scalar case, this is illustrated by showing that only on the space of McMillan degree = /Cauchy index/ = n, scalar transfer functions can one define a globally convergent vector field. This result holds both in discrete-time and for the nonautonomous case. With these motivations in mind, theorems of Bochner and Fogarty are used in showing that spaces of transfer functions defined by symmetry conditions are, in fact, smooth algebraic manifolds.

  18. Correlation and spectral density measurements by LDA

    International Nuclear Information System (INIS)

    Pfeifer, H.J.

    1986-01-01

    The present paper is intended to give a review on the state-of-the art in correlation and spectral density measurements by means of laser Doppler anemometry. As will be shown in detail the most important difference in performing this type of studies is the fact that laser anemometry relies on the presence of particles in the flow serving as flow velocity indicators. This means that, except in heavily seeded flows, the instantaneous velocity can only be sampled at random instants. This calls for new algorithms to calculate estimates of both correlation functions and power spectra. Various possibilities to handle the problem of random sampling have been developed in the past. They are explained from the theoretical point of view and the experimental aspects are detailed as far as they are different from conventional applications of laser anemometry

  19. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

    Science.gov (United States)

    Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

    2014-09-01

    The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

  20. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    International Nuclear Information System (INIS)

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  1. Finite size scaling and spectral density studies

    International Nuclear Information System (INIS)

    Berg, B.A.

    1991-01-01

    Finite size scaling (FSS) and spectral density (SD) studies are reported for the deconfining phase transition. This talk concentrates on Monte Carlo (MC) results for pure SU(3) gauge theory, obtained in collaboration with Alves and Sanielevici, but the methods are expected to be useful for full QCD as well. (orig.)

  2. Spectral density regression for bivariate extremes

    KAUST Repository

    Castro Camilo, Daniela

    2016-05-11

    We introduce a density regression model for the spectral density of a bivariate extreme value distribution, that allows us to assess how extremal dependence can change over a covariate. Inference is performed through a double kernel estimator, which can be seen as an extension of the Nadaraya–Watson estimator where the usual scalar responses are replaced by mean constrained densities on the unit interval. Numerical experiments with the methods illustrate their resilience in a variety of contexts of practical interest. An extreme temperature dataset is used to illustrate our methods. © 2016 Springer-Verlag Berlin Heidelberg

  3. Spectral density and a family of Dirac operators

    International Nuclear Information System (INIS)

    Niemi, A.J.

    1985-01-01

    The spectral density for a class Dirac operators is investigated by relating its even and odd parts to the Riemann zeta-function and to the eta-invariant by Atiyah, Padoti and Singer. Asymptotic expansions are studied and a 'hidden' supersymmetry is revealed and used to relate the Dirac operator to a supersymmetric quantum mechanics. A general method for the computation of the odd spectral density is developed, and various applications are discussed. In particular the connection to the fermion number and a relation between the odd spectral density and some ratios of Jost functions and relative phase shifts are pointed out. Chiral symmetry breaking is investigated using methods analogous to those applied in the investigation of the fermion number, and related to supersymmetry breaking in the corresponding quantum mechanical model. (orig.)

  4. Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-10-01

    An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

  5. Laboratory Density Functionals

    OpenAIRE

    Giraud, B. G.

    2007-01-01

    We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

  6. High Spectral Density Optical Communication Technologies

    CERN Document Server

    Nakazawa, Masataka; Miyazaki, Tetsuya

    2010-01-01

    The latest hot topics of high-spectral density optical communication systems using digital coherent optical fibre communication technologies are covered by this book. History and meaning of a "renaissance" of the technology, requirements to the Peta-bit/s class "new generation network" are also covered in the first part of this book. The main topics treated are electronic and optical devices, digital signal processing including forward error correction, modulation formats as well as transmission and application systems. The book serves as a reference to researchers and engineers.

  7. THE X-RAY POWER SPECTRAL DENSITY FUNCTION AND BLACK HOLE MASS ESTIMATE FOR THE SEYFERT ACTIVE GALACTIC NUCLEUS IC 4329a

    International Nuclear Information System (INIS)

    Markowitz, A.

    2009-01-01

    We present the X-ray broadband power spectral density function (PSD) of the X-ray-luminous Seyfert IC 4329a, constructed from light curves obtained via Rossi X-ray Timing Explorer monitoring and an XMM-Newton observation. Modeling the 3-10 keV PSD using a broken power-law PSD shape, a break in power-law slope is significantly detected at a temporal frequency of 2.5 +2.5 -1.7 x 10 -6 Hz, which corresponds to a PSD break timescale T b of 4.6 +10.1 -2.3 days. Using the relation between T b , black hole mass M BH , and bolometric luminosity as quantified by McHardy and coworkers, we infer a black hole mass estimate of M BH = 1.3 +1.0 -0.3 x 10 8 M sun and an accretion rate relative to Eddington of 0.21 +0.06 -0.10 for this source. Our estimate of M BH is consistent with other estimates, including that derived by the relation between M BH and stellar velocity dispersion. We also present PSDs for the 10-20 and 20-40 keV bands; they lack sufficient temporal frequency coverage to reveal a significant break, but are consistent with the same PSD shape and break frequency as in the 3-10 keV band.

  8. Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory

    International Nuclear Information System (INIS)

    Han, Deming; Zhang, Gang; Cai, Hongxing; Zhang, Xihe; Zhao, Lihui

    2013-01-01

    We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine] 2 (picolinate), where X=–CH 3 (1), –H (2), –CN (3), –NO 2 (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ hole/electron ) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs

  9. Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Han, Deming [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Zhang, Gang [State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China); Cai, Hongxing; Zhang, Xihe [International Joint Research Center for Nanophotonics and Biophotonics, School of Science, Changchun University of Science and Technology, Changchun 130022 (China); Zhao, Lihui, E-mail: zhaolihui@yahoo.com [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China)

    2013-06-15

    We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine]{sub 2}(picolinate), where X=–CH{sub 3} (1), –H (2), –CN (3), –NO{sub 2} (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ{sub hole/electron}) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs.

  10. Intrinsic-density functionals

    International Nuclear Information System (INIS)

    Engel, J.

    2007-01-01

    The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

  11. Spectral functions and transport coefficients from the functional renormalization group

    Energy Technology Data Exchange (ETDEWEB)

    Tripolt, Ralf-Arno

    2015-06-03

    In this thesis we present a new method to obtain real-time quantities like spectral functions and transport coefficients at finite temperature and density using the Functional Renormalization Group approach. Our non-perturbative method is thermodynamically consistent, symmetry preserving and based on an analytic continuation from imaginary to real time on the level of the flow equations. We demonstrate the applicability of this method by calculating mesonic spectral functions as well as the shear viscosity for the quark-meson model. In particular, results are presented for the pion and sigma spectral function at finite temperature and chemical potential, with a focus on the regime near the critical endpoint in the phase diagram of the quark-meson model. Moreover, the different time-like and space-like processes, which give rise to a complex structure of the spectral functions, are discussed. Finally, based on the momentum dependence of the spectral functions, we calculate the shear viscosity and the shear viscosity to entropy density ratio using the corresponding Green-Kubo formula.

  12. density functional theory approach

    Indian Academy of Sciences (India)

    YOGESH ERANDE

    2017-07-27

    Jul 27, 2017 ... a key role in all optical switching devices, since their optical properties can be .... optimized in the gas phase using Density Functional Theory. (DFT).39 The ...... The Mediation of Electrostatic Effects by Sol- vents J. Am. Chem.

  13. Geometrical Description in Binary Composites and Spectral Density Representation

    Directory of Open Access Journals (Sweden)

    Enis Tuncer

    2010-01-01

    Full Text Available In this review, the dielectric permittivity of dielectric mixtures is discussed in view of the spectral density representation method. A distinct representation is derived for predicting the dielectric properties, permittivities ε, of mixtures. The presentation of the dielectric properties is based on a scaled permittivity approach, ξ = (εe − εm(εi − εm−1, where the subscripts e, m and i denote the dielectric permittivities of the effective, matrix and inclusion media, respectively [Tuncer, E. J. Phys.: Condens. Matter 2005, 17, L125]. This novel representation transforms the spectral density formalism to a form similar to the distribution of relaxation times method of dielectric relaxation. Consequently, I propose that any dielectric relaxation formula, i.e., the Havriliak-Negami empirical dielectric relaxation expression, can be adopted as a scaled permittivity. The presented scaled permittivity representation has potential to be improved and implemented into the existing data analyzing routines for dielectric relaxation; however, the information to extract would be the topological/morphological description in mixtures. To arrive at the description, one needs to know the dielectric properties of the constituents and the composite prior to the spectral analysis. To illustrate the strength of the representation and confirm the proposed hypothesis, the Landau-Lifshitz/Looyenga (LLL [Looyenga, H. Physica 1965, 31, 401] expression is selected. The structural information of a mixture obeying LLL is extracted for different volume fractions of phases. Both an in-house computational tool based on the Monte Carlo method to solve inverse integral transforms and the proposed empirical scaled permittivity expression are employed to estimate the spectral density function of the LLL expression. The estimated spectral functions for mixtures with different inclusion concentration compositions show similarities; they are composed of a couple of bell

  14. Density functional theory

    International Nuclear Information System (INIS)

    Das, M.P.

    1984-07-01

    The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

  15. Ultra-High Density Spectral Storage Materials

    National Research Council Canada - National Science Library

    Hasan, Zameer U

    2002-01-01

    .... Being atomic scale storage, spectral storage has the potential of providing orders of magnitude denser memories than present day memories that depend on the hulk properties of the storage medium...

  16. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

    This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

  17. Laser line shape and spectral density of frequency noise

    International Nuclear Information System (INIS)

    Stephan, G.M.; Blin, S.; Besnard, P.; Tam, T.T.; Tetu, M.

    2005-01-01

    Published experimental results show that single-mode laser light is characterized in the microwave range by a frequency noise which essentially includes a white part and a 1/f (flicker) part. We theoretically show that the spectral density (the line shape) which is compatible with these results is a Voigt profile whose Lorentzian part or homogeneous component is linked to the white noise and the Gaussian part to the 1/f noise. We measure semiconductor laser line profiles and verify that they can be fit with Voigt functions. It is also verified that the width of the Lorentzian part varies like 1/P where P is the laser power while the width of the Gaussian part is more of a constant. Finally, we theoretically show from first principles that laser line shapes are also described by Voigt functions where the Lorentzian part is the laser Airy function and the Gaussian part originates from population noise

  18. Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

    Science.gov (United States)

    Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

    2011-07-01

    The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

  19. Spectral density regression for bivariate extremes

    KAUST Repository

    Castro Camilo, Daniela; de Carvalho, Miguel

    2016-01-01

    can be seen as an extension of the Nadaraya–Watson estimator where the usual scalar responses are replaced by mean constrained densities on the unit interval. Numerical experiments with the methods illustrate their resilience in a variety of contexts

  20. Spectral functions of hadrons in lattice QCD

    International Nuclear Information System (INIS)

    Nakahara, Y.; Asakawa, M.; Hatsuda, T.

    2000-01-01

    Using the maximum entropy method, spectral functions of the pseudo-scalar and vector mesons are extracted from lattice Monte Carlo data of the imaginary time Green's functions. The resonance and continuum structures as well as the ground state peaks are successfully obtained. Error analysis of the resultant spectral functions is also given on the basis of the Bayes probability theory. (author)

  1. Density of states functions for photonic crystals

    International Nuclear Information System (INIS)

    McPhedran, R.C.; McOrist, J.; Sterke, C.M. de; Nicorovici, N.A.; Botten, L.C.; Asatryan, A.A.

    2004-01-01

    We discuss density of states functions for photonic crystals, in the context of the two-dimensional problem for arrays of cylinders of arbitrary cross section. We introduce the mutual density of states (MDOS), and show that this function can be used to calculate both the local density of states (LDOS), which gives position information for emission of radiation from photonic crystals, and the spectral density of states (SDOS), which gives angular information. We establish the connection between MDOS, LDOS, SDOS and the conventional density of states, which depends only on frequency. We relate all four functions to the band structure and propagating states within the crystal, and give numerical examples of the relation between band structure and density of states functions

  2. Density-Functional formalism

    International Nuclear Information System (INIS)

    Szasz, L.; Berrios-Pagan, I.; McGinn, G.

    1975-01-01

    A new Density-Functional formula is constructed for atoms. The kinetic energy of the electron is divided into two parts: the kinetic self-energy and the orthogonalization energy. Calculations were made for the total energies of neutral atoms, positive ions and for the He isoelectronic series. For neutral atoms the results match the Hartree-Fock energies within 1% for atoms with N 36 the results generally match the HF energies within 0.1%. For positive ions the results are fair; for the molecular applications a simplified model is developed in which the kinetic energy consists of the Weizsaecker term plus the Fermi energy reduced by a continuous function. (orig.) [de

  3. Meson spectral functions at finite temperature

    International Nuclear Information System (INIS)

    Wetzorke, I.; Karsch, F.; Laermann, E.; Petreczky, P.; Stickan, S.

    2001-10-01

    The Maximum Entropy Method provides a Bayesian approach to reconstruct the spectral functions from discrete points in Euclidean time. The applicability of the approach at finite temperature is probed with the thermal meson correlation function. Furthermore the influence of fuzzing/smearing techniques on the spectral shape is investigated. We present first results for meson spectral functions at several temperatures below and above T c . The correlation functions were obtained from quenched calculations with Clover fermions on large isotropic lattices of the size (24 - 64) 3 x 16. We compare the resulting pole masses with the ones obtained from standard 2-exponential fits of spatial and temporal correlation functions at finite temperature and in the vacuum. The deviation of the meson spectral functions from free spectral functions is examined above the critical temperature. (orig.)

  4. Meson spectral functions at finite temperature

    International Nuclear Information System (INIS)

    Wetzorke, I.; Karsch, F.; Laermann, E.; Petreczky, P.; Stickan, S.

    2002-01-01

    The Maximum Entropy Method provides a Bayesian approach to reconstruct the spectral functions from discrete points in Euclidean time. The applicability of the approach at finite temperature is probed with the thermal meson correlation function. Furthermore the influence of fuzzing/smearing techniques on the spectral shape is investigated. We present first results for meson spectral functions at several temperatures below and above T c . The correlation functions were obtained from quenched calculations with Clover fermions on large isotropic lattices of the size (24 - 64) 3 x 16. We compare the resulting pole masses with the ones obtained from standard 2-exponential fits of spatial and temporal correlation functions at finite temperature and in the vacuum. The deviation of the meson spectral functions from free spectral functions is examined above the critical temperature

  5. Meson spectral functions at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Wetzorke, I.; Karsch, F.; Laermann, E.; Petreczky, P.; Stickan, S

    2002-03-01

    The Maximum Entropy Method provides a Bayesian approach to reconstruct the spectral functions from discrete points in Euclidean time. The applicability of the approach at finite temperature is probed with the thermal meson correlation function. Furthermore the influence of fuzzing/smearing techniques on the spectral shape is investigated. We present first results for meson spectral functions at several temperatures below and above T{sub c}. The correlation functions were obtained from quenched calculations with Clover fermions on large isotropic lattices of the size (24 - 64){sup 3} x 16. We compare the resulting pole masses with the ones obtained from standard 2-exponential fits of spatial and temporal correlation functions at finite temperature and in the vacuum. The deviation of the meson spectral functions from free spectral functions is examined above the critical temperature.

  6. Meson spectral functions at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Wetzorke, I.; Karsch, F.; Laermann, E.; Petreczky, P.; Stickan, S. [Bielefeld Univ. (Germany). Fakultaet fuer Physik

    2001-10-01

    The Maximum Entropy Method provides a Bayesian approach to reconstruct the spectral functions from discrete points in Euclidean time. The applicability of the approach at finite temperature is probed with the thermal meson correlation function. Furthermore the influence of fuzzing/smearing techniques on the spectral shape is investigated. We present first results for meson spectral functions at several temperatures below and above T{sub c}. The correlation functions were obtained from quenched calculations with Clover fermions on large isotropic lattices of the size (24 - 64){sup 3} x 16. We compare the resulting pole masses with the ones obtained from standard 2-exponential fits of spatial and temporal correlation functions at finite temperature and in the vacuum. The deviation of the meson spectral functions from free spectral functions is examined above the critical temperature. (orig.)

  7. Basic Functional Analysis Puzzles of Spectral Flow

    DEFF Research Database (Denmark)

    Booss-Bavnbek, Bernhelm

    2011-01-01

    We explain an array of basic functional analysis puzzles on the way to general spectral flow formulae and indicate a direction of future topological research for dealing with these puzzles.......We explain an array of basic functional analysis puzzles on the way to general spectral flow formulae and indicate a direction of future topological research for dealing with these puzzles....

  8. Power Spectral Density and Hilbert Transform

    Science.gov (United States)

    2016-12-01

    there is 1.3 W of power. How much bandwidth does a pure sine wave require? The bandwidth of an ideal sine wave is 0 Hz. How do you represent a 1-W...the Hilbert transform. 2.3 Hilbert Transform The Hilbert transform is a math function used to convert a real function into an analytic signal...The math operation minus 2 means to move 2 steps back on the number line. For minus –2, we move 2 steps backwards from –2, which is the same as

  9. Density functional theory

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

  10. Spectral functions from hadronic τ decays

    International Nuclear Information System (INIS)

    Davier, Michel

    2002-01-01

    Hadronic decays of the τ lepton provide a clean environment to study hadron dynamics in an energy regime dominated by romances, with the interesting information captured in the spectral functions. Recent results on exclusive channels are reviewed. Inclusive spectral functions are the basis for QCD analyses, delivering an accurate determination of the strong coupling constant and quantitative information on nonpertubative contributions. the τ vector spectral functions for the 2π and 4π final states are used together with e p+ e p- data in order to compute vacuum polarization integrals occurring in the calculations of the anomalous magnetic moment of the muon and the running of the electromagnetic coupling

  11. Spectral density of electron concentration fluctuations in ionospheric D region

    International Nuclear Information System (INIS)

    Martynenko, S.I.

    1989-01-01

    Expression for spectral density of electron concentration fluctuations in D-region with regard to the effect of ionization-recombination proceses and negative ions is obtained in terms of atmospheric turbulence model which obeys Kolmogorov-Obukhov 2/3 law

  12. Power Spectral Density Specification and Analysis of Large Optical Surfaces

    Science.gov (United States)

    Sidick, Erkin

    2009-01-01

    The 2-dimensional Power Spectral Density (PSD) can be used to characterize the mid- and the high-spatial frequency components of the surface height errors of an optical surface. We found it necessary to have a complete, easy-to-use approach for specifying and evaluating the PSD characteristics of large optical surfaces, an approach that allows one to specify the surface quality of a large optical surface based on simulated results using a PSD function and to evaluate the measured surface profile data of the same optic in comparison with those predicted by the simulations during the specification-derivation process. This paper provides a complete mathematical description of PSD error, and proposes a new approach in which a 2-dimentional (2D) PSD is converted into a 1-dimentional (1D) one by azimuthally averaging the 2D-PSD. The 1D-PSD calculated this way has the same unit and the same profile as the original PSD function, thus allows one to compare the two with each other directly.

  13. Density functionals from deep learning

    OpenAIRE

    McMahon, Jeffrey M.

    2016-01-01

    Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are ...

  14. Breast density estimation from high spectral and spatial resolution MRI

    Science.gov (United States)

    Li, Hui; Weiss, William A.; Medved, Milica; Abe, Hiroyuki; Newstead, Gillian M.; Karczmar, Gregory S.; Giger, Maryellen L.

    2016-01-01

    Abstract. A three-dimensional breast density estimation method is presented for high spectral and spatial resolution (HiSS) MR imaging. Twenty-two patients were recruited (under an Institutional Review Board--approved Health Insurance Portability and Accountability Act-compliant protocol) for high-risk breast cancer screening. Each patient received standard-of-care clinical digital x-ray mammograms and MR scans, as well as HiSS scans. The algorithm for breast density estimation includes breast mask generating, breast skin removal, and breast percentage density calculation. The inter- and intra-user variabilities of the HiSS-based density estimation were determined using correlation analysis and limits of agreement. Correlation analysis was also performed between the HiSS-based density estimation and radiologists’ breast imaging-reporting and data system (BI-RADS) density ratings. A correlation coefficient of 0.91 (pdensity estimations. An interclass correlation coefficient of 0.99 (pdensity estimations. A moderate correlation coefficient of 0.55 (p=0.0076) was observed between HiSS-based breast density estimations and radiologists’ BI-RADS. In summary, an objective density estimation method using HiSS spectral data from breast MRI was developed. The high reproducibility with low inter- and low intra-user variabilities shown in this preliminary study suggest that such a HiSS-based density metric may be potentially beneficial in programs requiring breast density such as in breast cancer risk assessment and monitoring effects of therapy. PMID:28042590

  15. Spectral functions from Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Silver, R.N.

    1989-01-01

    In his review, D. Scalapino identified two serious limitations on the application of Quantum Monte Carlo (QMC) methods to the models of interest in High T c Superconductivity (HTS). One is the ''sign problem''. The other is the ''analytic continuation problem'', which is how to extract electron spectral functions from QMC calculations of the imaginary time Green's functions. Through-out this Symposium on HTS, the spectral functions have been the focus for the discussion of normal state properties including the applicability of band theory, Fermi liquid theory, marginal Fermi liquids, and novel non-perturbative states. 5 refs., 1 fig

  16. Atmospheric turbulence profiling with unknown power spectral density

    Science.gov (United States)

    Helin, Tapio; Kindermann, Stefan; Lehtonen, Jonatan; Ramlau, Ronny

    2018-04-01

    Adaptive optics (AO) is a technology in modern ground-based optical telescopes to compensate for the wavefront distortions caused by atmospheric turbulence. One method that allows to retrieve information about the atmosphere from telescope data is so-called SLODAR, where the atmospheric turbulence profile is estimated based on correlation data of Shack-Hartmann wavefront measurements. This approach relies on a layered Kolmogorov turbulence model. In this article, we propose a novel extension of the SLODAR concept by including a general non-Kolmogorov turbulence layer close to the ground with an unknown power spectral density. We prove that the joint estimation problem of the turbulence profile above ground simultaneously with the unknown power spectral density at the ground is ill-posed and propose three numerical reconstruction methods. We demonstrate by numerical simulations that our methods lead to substantial improvements in the turbulence profile reconstruction compared to the standard SLODAR-type approach. Also, our methods can accurately locate local perturbations in non-Kolmogorov power spectral densities.

  17. Data depth and rank-based tests for covariance and spectral density matrices

    KAUST Repository

    Chau, Joris

    2017-06-26

    In multivariate time series analysis, objects of primary interest to study cross-dependences in the time series are the autocovariance or spectral density matrices. Non-degenerate covariance and spectral density matrices are necessarily Hermitian and positive definite, and our primary goal is to develop new methods to analyze samples of such matrices. The main contribution of this paper is the generalization of the concept of statistical data depth for collections of covariance or spectral density matrices by exploiting the geometric properties of the space of Hermitian positive definite matrices as a Riemannian manifold. This allows one to naturally characterize most central or outlying matrices, but also provides a practical framework for rank-based hypothesis testing in the context of samples of covariance or spectral density matrices. First, the desired properties of a data depth function acting on the space of Hermitian positive definite matrices are presented. Second, we propose two computationally efficient pointwise and integrated data depth functions that satisfy each of these requirements. Several applications of the developed methodology are illustrated by the analysis of collections of spectral matrices in multivariate brain signal time series datasets.

  18. Data depth and rank-based tests for covariance and spectral density matrices

    KAUST Repository

    Chau, Joris; Ombao, Hernando; Sachs, Rainer von

    2017-01-01

    In multivariate time series analysis, objects of primary interest to study cross-dependences in the time series are the autocovariance or spectral density matrices. Non-degenerate covariance and spectral density matrices are necessarily Hermitian and positive definite, and our primary goal is to develop new methods to analyze samples of such matrices. The main contribution of this paper is the generalization of the concept of statistical data depth for collections of covariance or spectral density matrices by exploiting the geometric properties of the space of Hermitian positive definite matrices as a Riemannian manifold. This allows one to naturally characterize most central or outlying matrices, but also provides a practical framework for rank-based hypothesis testing in the context of samples of covariance or spectral density matrices. First, the desired properties of a data depth function acting on the space of Hermitian positive definite matrices are presented. Second, we propose two computationally efficient pointwise and integrated data depth functions that satisfy each of these requirements. Several applications of the developed methodology are illustrated by the analysis of collections of spectral matrices in multivariate brain signal time series datasets.

  19. Single-particle spectral density of the Hubbard model

    NARCIS (Netherlands)

    Mehlig, B.; Eskes, H.; Hayn, R.; Meinders, M.B.J.

    1995-01-01

    We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

  20. SINGLE-PARTICLE SPECTRAL DENSITY OF THE HUBBARD-MODEL

    NARCIS (Netherlands)

    MEHLIG, B; ESKES, H; HAYN, R; MEINDERS, MBJ

    1995-01-01

    We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

  1. Mass anomalous dimension of SU(2) with Nf=8 using the spectral density method

    DEFF Research Database (Denmark)

    Suorsa, Joni M.; Leino, Viljami; Rantaharju, Jarno

    2015-01-01

    SU(2) with Nf=8 is believed to have an infrared conformal fixed point. We use the spectral density method to evaluate the coupling constant dependence of the mass anomalous dimension for massless HEX smeared, clover improved Wilson fermions with Schr\\"odinger functional boundary conditions....

  2. Extracting the noise spectral densities parameters of JFET transistor by modeling a nuclear electronics channel response

    International Nuclear Information System (INIS)

    Assaf, J.

    2009-07-01

    Mathematical model for the RMS noise of JFET transistor has been realized. Fitting the model according to the experimental results gives the noise spectral densities values. Best fitting was for the model of three noise sources and real preamplifier transfer function. After gamma irradiation, an additional and important noise sources appeared and two point defects are estimated through the fitting process. (author)

  3. Functional analysis, spectral theory, and applications

    CERN Document Server

    Einsiedler, Manfred

    2017-01-01

    This textbook provides a careful treatment of functional analysis and some of its applications in analysis, number theory, and ergodic theory. In addition to discussing core material in functional analysis, the authors cover more recent and advanced topics, including Weyl’s law for eigenfunctions of the Laplace operator, amenability and property (T), the measurable functional calculus, spectral theory for unbounded operators, and an account of Tao’s approach to the prime number theorem using Banach algebras. The book further contains numerous examples and exercises, making it suitable for both lecture courses and self-study. Functional Analysis, Spectral Theory, and Applications is aimed at postgraduate and advanced undergraduate students with some background in analysis and algebra, but will also appeal to everyone with an interest in seeing how functional analysis can be applied to other parts of mathematics.

  4. SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

    African Journals Online (AJOL)

    Preferred Customer

    We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around ... KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION. Developments in ...

  5. Inference of core barrel motion from neutron noise spectral density. [PWR

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, J.C.; Shahrokhi, F.; Kryter, R.C.

    1977-03-15

    A method was developed for inference of core barrel motion from the following statistical descriptors: cross-power spectral density, autopower spectral density, and amplitude probability density. To quantify the core barrel motion in a typical pressurized water reactor (PWR), a scale factor was calculated in both one- and two-dimensional geometries using forward, variational, and perturbation methods of discrete ordinates neutron transport. A procedure for selection of the proper frequency band limits for the statistical descriptors was developed. It was found that although perturbation theory is adequate for the calculation of the scale factor, two-dimensional geometric effects are important enough to rule out the use of a one-dimensional approximation for all but the crudest calculations. It was also found that contributions of gamma rays can be ignored and that the results are relatively insensitive to the cross-section set employed. The proper frequency band for the statistical descriptors is conveniently determined from the coherence and phase information from two ex-core power range neutron monitors positioned diametrically across the reactor vessel. Core barrel motion can then be quantified from the integral of the band-limited cross-power spectral density of two diametrically opposed ex-core monitors or, if the coherence between the pair is greater than or equal to 0.7, from a properly band-limited amplitude probability density function. Wide-band amplitude probability density functions were demonstrated to yield erroneous estimates for the magnitude of core barrel motion.

  6. Spectral theory and nonlinear functional analysis

    CERN Document Server

    Lopez-Gomez, Julian

    2001-01-01

    This Research Note addresses several pivotal problems in spectral theory and nonlinear functional analysis in connection with the analysis of the structure of the set of zeroes of a general class of nonlinear operators. It features the construction of an optimal algebraic/analytic invariant for calculating the Leray-Schauder degree, new methods for solving nonlinear equations in Banach spaces, and general properties of components of solutions sets presented with minimal use of topological tools. The author also gives several applications of the abstract theory to reaction diffusion equations and systems.The results presented cover a thirty-year period and include recent, unpublished findings of the author and his coworkers. Appealing to a broad audience, Spectral Theory and Nonlinear Functional Analysis contains many important contributions to linear algebra, linear and nonlinear functional analysis, and topology and opens the door for further advances.

  7. Wave-function functionals for the density

    International Nuclear Information System (INIS)

    Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

    2011-01-01

    We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W=Σ i r i n , n=-2,-1,1,2, W=Σ i δ(r i ) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2)Σ i ∇ i 2 , the two-particle operators W=Σ n u n , n=-2,-1,1,2, where u=|r i -r j |, and the energy are accurate. We note that the construction of such functionals ψ[χ] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional ψ[χ] is closer to the true wave function.

  8. Spectral functions from anisotropic lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Aarts, G.; Allton, C. [Department of Physics, Swansea University, Swansea SA2 8PP, Wales (United Kingdom); Amato, A. [Helsinki Institute of Physics and University of Helsinki, Helsinki (Finland); Evans, W. [Albert Einstein Center for Fundamental Physics, Institute for Theoretical Physics Universitat Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland); Giudice, P. [Institut für Theoretische Physik, Universität Münster, D–48149 Münster (Germany); Harris, T. [School of Mathematics, Trinity College, Dublin 2 (Ireland); Kelly, A. [Department of Mathematical Physics, Maynooth University, Maynooth, Co Kildare (Ireland); Kim, S.Y. [Department of Physics, Sejong University, Seoul 143-747 (Korea, Republic of); Lombardo, M.P. [INFN–Laboratori Nazionali di Frascati, I–00044 Frascati (RM) (Italy); Praki, K. [Department of Physics, Swansea University, Swansea SA2 8PP, Wales (United Kingdom); Ryan, S.M. [School of Mathematics, Trinity College, Dublin 2 (Ireland); Skullerud, J.-I. [Department of Mathematical Physics, Maynooth University, Maynooth, Co Kildare (Ireland)

    2016-12-15

    The FASTSUM collaboration has been carrying out lattice simulations of QCD for temperatures ranging from one third to twice the crossover temperature, investigating the transition region, as well as the properties of the Quark Gluon Plasma. In this contribution we concentrate on quarkonium correlators and spectral functions. We work in a fixed scale scheme and use anisotropic lattices which help achieving the desirable fine resolution in the temporal direction, thus facilitating the (ill posed) integral transform from imaginary time to frequency space. We contrast and compare results for the correlators obtained with different methods, and different temporal spacings. We observe robust features of the results, confirming the sequential dissociation scenario, but also quantitative differences indicating that the methods' systematic errors are not yet under full control. We briefly outline future steps towards accurate results for the spectral functions and their associated statistical and systematic errors.

  9. Structure-property relationship in dielectric mixtures: application of the spectral density theory

    International Nuclear Information System (INIS)

    Tuncer, Enis

    2005-01-01

    This paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites. The influence of structural differences and intrinsic electrical properties of constituents on the composite's overall electrical properties is investigated. The structural differences are resolved by fitting the dielectric data with an empirical formula and by the spectral density representation approach. At low concentrations of inclusions (concentrations lower than the percolation threshold), the spectral density functions are delta-sequences, which corresponds to the predictions of the general Maxwell-Garnett (MG) mixture formula. At high concentrations of inclusions (close to the percolation threshold) systems exhibit non-Debye-type dielectric dispersions, and the spectral density functions differ from each other and that predicted by the MG expression. The analysis of the dielectric dispersions with an empirical formula also brings out the structural differences between the considered geometries, however, the information is not qualitative. The empirical formula can only be used to compare structures. The spectral representation method on the other hand is a concrete way of characterizing the structures of the dielectric mixtures. Therefore, as in other spectroscopic techniques, a look-up table might be useful to classify/characterize structures of composite materials. This can be achieved by generating dielectric data for known structures by using ab initio calculations, as presented and emphasized in this study. The numerical technique presented here is not based on any a priori assumption methods

  10. Hadronic spectral functions in nuclear matter

    International Nuclear Information System (INIS)

    Post, M.; Leupold, S.; Mosel, U.

    2004-01-01

    We study the in-medium properties of mesons (π,η,ρ) and baryon resonances in cold nuclear matter within a coupled-channel analysis. The meson self energies are generated by particle-hole excitations. Thus multi-peak spectra are obtained for the mesonic spectral functions. In turn this leads to medium-modifications of the baryon resonances. Special care is taken to respect the analyticity of the spectral functions and to take into account effects from short-range correlations both for positive and negative parity states. Our model produces sensible results for pion and Δ dynamics in nuclear matter. We find a strong interplay of the ρ meson and the D 13 (1520), which moves spectral strength of the ρ spectrum to smaller invariant masses and leads to a broadening of the baryon resonance. The optical potential for the η meson resulting from our model is rather attractive whereas the in-medium properties modifications of the S 11 (1535) are found to be quite small

  11. K-correlation power spectral density and surface scatter model

    Science.gov (United States)

    Dittman, Michael G.

    2006-08-01

    The K-Correlation or ABC model for surface power spectral density (PSD) and BRDF has been around for years. Eugene Church and John Stover, in particular, have published descriptions of its use in describing smooth surfaces. The model has, however, remained underused in the optical analysis community partially due to the lack of a clear summary tailored toward that application. This paper provides the K-Correlation PSD normalized to σ(λ) and BRDF normalized to TIS(σ,λ) in a format intended to be used by stray light analysts. It is hoped that this paper will promote use of the model by analysts and its incorporation as a standard tool into stray light modeling software.

  12. Power-spectral-density relationship for retarded differential equations

    Science.gov (United States)

    Barker, L. K.

    1974-01-01

    The power spectral density (PSD) relationship between input and output of a set of linear differential-difference equations of the retarded type with real constant coefficients and delays is discussed. The form of the PSD relationship is identical with that applicable to unretarded equations. Since the PSD relationship is useful if and only if the system described by the equations is stable, the stability must be determined before applying the PSD relationship. Since it is sometimes difficult to determine the stability of retarded equations, such equations are often approximated by simpler forms. It is pointed out that some common approximations can lead to erroneous conclusions regarding the stability of a system and, therefore, to the possibility of obtaining PSD results which are not valid.

  13. Power Spectral Density Evaluation of Laser Milled Surfaces

    Directory of Open Access Journals (Sweden)

    Raoul-Amadeus Lorbeer

    2017-12-01

    Full Text Available Ablating surfaces with a pulsed laser system in milling processes often leads to surface changes depending on the milling depth. Especially if a constant surface roughness and evenness is essential to the process, structural degradation may advance until the process fails. The process investigated is the generation of precise thrust by laser ablation. Here, it is essential to predict or rather control the evolution of the surfaces roughness. Laser ablative milling with a short pulse laser system in vacuum (≈1 Pa were performed over depths of several 10 µm documenting the evolution of surface roughness and unevenness with a white light interference microscope. Power spectral density analysis of the generated surface data reveals a strong influence of the crystalline structure of the solid. Furthermore, it was possible to demonstrate that this effect could be suppressed for gold.

  14. Spectral density of Cooper pairs in two level quantum dot–superconductors Josephson junction

    Energy Technology Data Exchange (ETDEWEB)

    Dhyani, A., E-mail: archana.d2003@gmail.com [Department of Physics, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India); Rawat, P.S. [Department of Nuclear Science and Technology, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India); Tewari, B.S., E-mail: bstewari@ddn.upes.ac.in [Department of Physics, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India)

    2016-09-15

    Highlights: • The present work deals with the study of the electronic spectral density of electron pairs and its effect in charge transport in superconductor-quantum dot-superconductor junctions. • The charge transfer across such junctions can be controlled by changing the positions of the dot level. • The Josephson supercurrent can also be tuned by controlling the position of quantum dot energy levels. - Abstract: In the present paper, we report the role of quantum dot energy levels on the electronic spectral density for a two level quantum dot coupled to s-wave superconducting leads. The theoretical arguments in this work are based on the Anderson model so that it necessarily includes dot energies, single particle tunneling and superconducting order parameter for BCS superconductors. The expression for single particle spectral function is obtained by using the Green's function equation of motion technique. On the basis of numerical computation of spectral function of superconducting leads, it has been found that the charge transfer across such junctions can be controlled by the positions and availability of the dot levels.

  15. Spectral functions in quantum chromodynamics and applications

    International Nuclear Information System (INIS)

    Tran, M.D.

    1981-01-01

    The longitudinal and transverse spectral functions for arbitrary conserved and non-conserved vector and axial vector currents of massive quarks are calculated to first order in α/sub s/ and exact analytical expressions are given. As an intermediate step the form factors to the same order in α/sub s/ are determined. A remarkably simple result for the combination of the spectral functions corresponding to the Weinberg's first sum rule is derived. It behaves asymptotically like α/sub s/s 2 thus ensuring the convergence of the sum rule. The Weinberg's second sum rule is shown to fail to hold, a new sum rule is then proposed to replace the original one. The current algebra calculation of the pion electromagnetic mass difference is reexamined in the light of quantum chromodynamics. The old analysis cannot be upheld because of the failure of the Weinberg's second sum rule. After a modification based on Dashen's theorem, the proposed sum rule then can be used to obtain a mass difference close to experimental value. Using the derived QCD corrected spectral functions on finite Q 2 sum rules, the current couplings of the five low-lying mesons π, rho, K, K*, A 1 are computed. For values of quark masses m/sub u/ = m/sub d/ = 0.25 GeV, m/sub s/ = 0.4 GeV and of the QCD scale parameter Λ = 0.5 GeV, a striking agreement with experiment is obtained. We investigate decay properties of the intermediate vector bosons Z, W. Gluonic corrections to hadronic decay modes are calculated with the account of quark mass effect. Implications of the results for decay widths, branching ratios are examined. The ratio R of reaction e + e - → hadrons is calculated to first order in α/sub s/, the quark mass effect is shown to be important

  16. Scaling function, spectral function and nucleon momentum distribution in nuclei

    International Nuclear Information System (INIS)

    Antonov, A.N.; Ivanov, M.V.; Caballero, J.A.; Barbaro, M.B.; Udias, J.M.; Moya de Guerra, E.; Donnelly, T.W.

    2010-01-01

    The aim of the study is to find a good simultaneous description of the spectral function and the momentum distribution in relation to the realistic scaling function obtained from inclusive electron-nuclei scattering experiments. We start with a modified Hartree-Fock spectral function in which the energy dependent part (δ-function) is replaced by the Gaussian distributions with hole state widths as free parameters. We calculate the scaling function and the nucleon momentum distribution on the basis of the spectral function constructed in this way, trying to find a good description of the experimental data. The obtained scaling function has a weak asymmetry and the momentum distribution has not got a high-momentum tail in the case when harmonic-oscillator single-particle wave functions are used. So, to improve the behavior of the momentum distribution we used the basis of natural orbitals (NO) in which short-range correlations are partly incorporated. The results for the scaling function show again a weak asymmetry, but in this case the momentum distribution has a high-momentum tail. As a next step we include final-state interactions (FSI) in the calculations to reproduce the experimentally observed asymmetry of the scaling function. (author)

  17. Density functional theory of nuclei

    International Nuclear Information System (INIS)

    Terasaki, Jun

    2008-01-01

    The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)

  18. Generation of Stationary Non-Gaussian Time Histories with a Specified Cross-spectral Density

    Directory of Open Access Journals (Sweden)

    David O. Smallwood

    1997-01-01

    Full Text Available The paper reviews several methods for the generation of stationary realizations of sampled time histories with non-Gaussian distributions and introduces a new method which can be used to control the cross-spectral density matrix and the probability density functions (pdfs of the multiple input problem. Discussed first are two methods for the specialized case of matching the auto (power spectrum, the skewness, and kurtosis using generalized shot noise and using polynomial functions. It is then shown that the skewness and kurtosis can also be controlled by the phase of a complex frequency domain description of the random process. The general case of matching a target probability density function using a zero memory nonlinear (ZMNL function is then covered. Next methods for generating vectors of random variables with a specified covariance matrix for a class of spherically invariant random vectors (SIRV are discussed. Finally the general case of matching the cross-spectral density matrix of a vector of inputs with non-Gaussian marginal distributions is presented.

  19. ALEPH Tau Spectral Functions and QCD

    CERN Document Server

    Davier, M; Zhang, Z; Davier, Michel; Hoecker, Andreas; Zhang, Zhiqing

    2007-01-01

    Hadronic $\\tau$ decays provide a clean laboratory for the precise study of quantum chromodynamics (QCD). Observables based on the spectral functions of hadronic $\\tau$ decays can be related to QCD quark-level calculations to determine fundamental quantities like the strong coupling constant, quark and gluon condensates. Using the ALEPH spectral functions and branching ratios, complemented by some other available measurements, and a revisited analysis of the theoretical framework, the value $\\asm = 0.345 \\pm 0.004_{\\rm exp} \\pm 0.009_{\\rm th}$ is obtained. Taken together with the determination of \\asZ from the global electroweak fit, this result leads to the most accurate test of asymptotic freedom: the value of the logarithmic slope of $\\alpha_s^{-1}(s)$ is found to agree with QCD at a precision of 4%. The value of \\asZ obtained from $\\tau$ decays is $\\asZ = 0.1215 \\pm 0.0004_{\\rm exp} \\pm 0.0010_{\\rm th} \\pm 0.0005_{\\rm evol} = 0.1215 \\pm 0.0012$.

  20. Density functional theory: Foundations reviewed

    Energy Technology Data Exchange (ETDEWEB)

    Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

    2014-11-10

    Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem

  1. An OFF–ON–OFF type of pH fluorescent sensor: Benzo[c,d]indole-based dimethine cyanine dye-synthesis, spectral properties and density functional theory studies

    International Nuclear Information System (INIS)

    Liu, Qi; Hong Su, Xiao; Ying Wang, Lan; Sun, Wei; Bo Lei, Yi; Yi Wen, Zhen

    2014-01-01

    We synthesized a novel OFF–ON–OFF type of pH-dependent fluorescent sensor: benzo[c,d]indole-based dimethine cyanine dye D1, with donor-π-acceptor (D-π-A) structure based on intramolecular charge transfer system (ICT), which employed dimethine cyanine dye as a fluorophore and pentavalent nitrogen NH + group as a pH modulator, respectively. The product was identified by 1 H NMR, 13 C NMR, IR, UV–vis and HRMS. The investigation of spectral properties found that dye D1 showed excellent spectroscopic properties and its absorption maxima and fluorescence quantum yield were basically larger in protic solvent than in aprotic solvent. Meanwhile, the absorption spectra of D1 were revealed to hypochromatic-shift and the absorption intensity was gradually decreased along with the increase of pH value. Interestingly, dye D1 showed remarkable fluorescence when pH value was in the range of 6.00–9.80 with the peak at 8.21, which was defined as an OFF–ON–OFF type of pH-dependent fluorescent sensors based on ICT. In addition, dye D1 exhibited a high selectivity for H + over other common ions, such as Cl − , K + , Fe 2+ etc. Theoretical calculations based on density functional theory (DFT) were employed to provide a better understanding of this particular dye sensor. These results indicated that D1 would be able to act as an efficient pH-sensor and had a potential to play an important role in biological and medical study. - Highlights: • A new benzo[c,d]indole-based pH fluorescent sensor was synthesized without adding catalyst. • The absorption spectra of dye D1 were associated with the solvents’ pK a value. • The sensor showed OFF–ON–OFF fluorescence in pH buffer, with the peak at 8.21. • The sensor had high sensitivity and selectivity

  2. Minimal nuclear energy density functional

    Science.gov (United States)

    Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; Perez, Rodrigo Navarro; Schunck, Nicolas

    2018-04-01

    We present a minimal nuclear energy density functional (NEDF) called "SeaLL1" that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ɛr=0.022 fm and a standard deviation σr=0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body (NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.

  3. Transfer equations for spectral densities of inhomogeneous MHD turbulence

    International Nuclear Information System (INIS)

    Tu, C.-Y.; Marsch, E.

    1990-01-01

    On the basis of the dynamic equations governing the evolution of magnetohydrodynamic fluctuations expressed in terms of Elsaesser variables and of their correlation functions derived by Marsch and Tu, a new set of equations is presented describing the evolutions of the energy spectrum e ± and of the residual energy spectra e R and e S of MHD turbulence in an inhomogeneous magnetofluid. The nonlinearities associated with triple correlations in these equations are analysed in detail and evaluated approximately. The resulting energy-transfer functions across wavenumber space are discussed. For e ± they are shown to be approximately energy-conserving if the gradients of the flow speed and density are weak. New cascading functions are heuristically determined by an appropriate dimensional analysis and plausible physical arguments, following the standard phenomenology of fluid turbulence. However, for e R the triple correlations do not correspond to an 'energy' conserving process, but also represent a nonlinear source term for e R . If this source term can be neglected, the spectrum equations are found to be closed. The problem of dealing with the nonlinear source terms remains to be solved in future investigations. (author)

  4. Measurement of reactor parameters of the 'Nora' reactor by noise analysis method - power spectral density

    International Nuclear Information System (INIS)

    Jovanovic, S.; Stormark, E.

    1966-01-01

    Measurements of reactor parameters the Nora reactor by Power Spectral Density (PSD) method are described. In case of critical reactor this method was applied for direct measurement of β/l ratio, β is the effective yield of delayed neutrons and l is the neutron lifetime. In case of subcritical reactor values of α+β-ρ/l were measured, ρ is the negative reactivity. Out coming PSD was measured by a filter or by ISAC. PSD was registered by ISAC as well as the auto-correlation function [sr

  5. Evaluation the complex lithologies in the oil well using spectral density instrument

    International Nuclear Information System (INIS)

    Zivanov, M.; Martinovic, S.; Jakovljevic, B.

    1991-01-01

    Spectral density instrument for logging in the oil wells, beside density, measure photo electrical cross section. The principles of logging are discussed of modern spectral density. Results of logging are used dor determining the complex lithology in the oil well. With this instrument are obtained the more accurate and reliable logging results and better lithology rate and reliable logging results and better lithology determination in the formations. (author)

  6. Density functionals in the laboratory frame

    International Nuclear Information System (INIS)

    Giraud, B. G.

    2008-01-01

    We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals

  7. Effective Spectral Function for Quasielastic Scattering on Nuclei

    OpenAIRE

    Bodek, A.; Christy, M. E.; Coopersmith, B.

    2014-01-01

    Spectral functions that are used in neutrino event generators to model quasielastic (QE) scattering from nuclear targets include Fermi gas, Local Thomas Fermi gas (LTF), Bodek-Ritchie Fermi gas with high momentum tail, and the Benhar-Fantoni two dimensional spectral function. We find that the $\

  8. Variational principles for the spectral radius of functional operators

    International Nuclear Information System (INIS)

    Antonevich, A B; Zajkowski, K

    2006-01-01

    The spectral radius of a functional operator with positive coefficients generated by a set of maps (a dynamical system) is shown to be a logarithmically convex functional of the logarithms of the coefficients. This yields the following variational principle: the logarithm of the spectral radius is the Legendre transform of a convex functional T defined on a set of vector-valued probability measures and depending only on the original dynamical system. A combinatorial construction of the functional T by means of the random walk process corresponding to the dynamical system is presented in the subexponential case. Examples of the explicit calculation of the functional T and the spectral radius are presented.

  9. Measurements and analysis of the noise spectral density of YBCO films

    International Nuclear Information System (INIS)

    Taoufik, A.; Bghour, M.; Labrag, A.; Bouaaddi, A.; Abaragh, A.; Ramzi, A.; Senoussi, S.; Tirbiyine, A.

    2006-01-01

    We studied the voltage noise spectral density S V (f,T,H) dependence on frequency f, temperature T and applied magnetic field H in YBa 2 Cu 3 O 7-δ films. The voltage noise spectral density S V (f) as a function of frequency exhibits 1/f behavior according to a Lorentzian shape A [(1+πf/f 0 ) B ] C , where A, f 0 , B, C constants which are determined and compared for many values of H. The influence of temperature and magnetic field is clearly observed as a function of temperature, S V (T) is found to vanish at T g , the temperature of vortex glass transition, according to a (T-T g ) x law. We interpreted those results by the formation of a large distribution of glass vortex domains. Approaching T g , these domains grow in size and lifetime, while at T g those parameters diverge. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  10. Density functional theory and parallel processing

    International Nuclear Information System (INIS)

    Ward, R.C.; Geist, G.A.; Butler, W.H.

    1987-01-01

    The authors demonstrate a method for obtaining the ground state energies and charge densities of a system of atoms described within density functional theory using simulated annealing on a parallel computer

  11. A Density Functional Theory Study

    KAUST Repository

    Lim, XiaoZhi

    2011-12-11

    Complexes with pincer ligand moieties have garnered much attention in the past few decades. They have been shown to be highly active catalysts in several known transition metal-catalyzed organic reactions as well as some unprecedented organic transformations. At the same time, the use of computational organometallic chemistry to aid in the understanding of the mechanisms in organometallic catalysis for the development of improved catalysts is on the rise. While it was common in earlier studies to reduce computational cost by truncating donor group substituents on complexes such as tertbutyl or isopropyl groups to hydrogen or methyl groups, recent advancements in the processing capabilities of computer clusters and codes have streamlined the time required for calculations. As the full modeling of complexes become increasingly popular, a commonly overlooked aspect, especially in the case of complexes bearing isopropyl substituents, is the conformational analysis of complexes. Isopropyl groups generate a different conformer with each 120 ° rotation (rotamer), and it has been found that each rotamer typically resides in its own potential energy well in density functional theory studies. As a result, it can be challenging to select the most appropriate structure for a theoretical study, as the adjustment of isopropyl substituents from a higher-energy rotamer to the lowest-energy rotamer usually does not occur during structure optimization. In this report, the influence of the arrangement of isopropyl substituents in pincer complexes on calculated complex structure energies as well as a case study on the mechanism of the isomerization of an iPrPCP-Fe complex is covered. It was found that as many as 324 rotamers can be generated for a single complex, as in the case of an iPrPCP-Ni formato complex, with the energy difference between the global minimum and the highest local minimum being as large as 16.5 kcalmol-1. In the isomerization of a iPrPCP-Fe complex, it was found

  12. Arbitrary-order Hilbert Spectral Analysis and Intermittency in Solar Wind Density Fluctuations

    Science.gov (United States)

    Carbone, Francesco; Sorriso-Valvo, Luca; Alberti, Tommaso; Lepreti, Fabio; Chen, Christopher H. K.; Němeček, Zdenek; Šafránková, Jana

    2018-05-01

    The properties of inertial- and kinetic-range solar wind turbulence have been investigated with the arbitrary-order Hilbert spectral analysis method, applied to high-resolution density measurements. Due to the small sample size and to the presence of strong nonstationary behavior and large-scale structures, the classical analysis in terms of structure functions may prove to be unsuccessful in detecting the power-law behavior in the inertial range, and may underestimate the scaling exponents. However, the Hilbert spectral method provides an optimal estimation of the scaling exponents, which have been found to be close to those for velocity fluctuations in fully developed hydrodynamic turbulence. At smaller scales, below the proton gyroscale, the system loses its intermittent multiscaling properties and converges to a monofractal process. The resulting scaling exponents, obtained at small scales, are in good agreement with those of classical fractional Brownian motion, indicating a long-term memory in the process, and the absence of correlations around the spectral-break scale. These results provide important constraints on models of kinetic-range turbulence in the solar wind.

  13. Weld defect identification in friction stir welding using power spectral density

    Science.gov (United States)

    Das, Bipul; Pal, Sukhomay; Bag, Swarup

    2018-04-01

    Power spectral density estimates are powerful in extraction of useful information retained in signal. In the current research work classical periodogram and Welch periodogram algorithms are used for the estimation of power spectral density for vertical force signal and transverse force signal acquired during friction stir welding process. The estimated spectral densities reveal notable insight in identification of defects in friction stir welded samples. It was observed that higher spectral density against each process signals is a key indication in identifying the presence of possible internal defects in the welded samples. The developed methodology can offer preliminary information regarding presence of internal defects in friction stir welded samples can be best accepted as first level of safeguard in monitoring the friction stir welding process.

  14. Experimental evaluation of noise spectral density to investigate structure defects and electrical behavior of solar cells

    International Nuclear Information System (INIS)

    Ashur, S. M.

    2007-01-01

    In this work current voltage characteristics and voltage spectral density, in both forward and reverse bias operations were evaluated for a group of mono- crystalline silicon solar cells. The cells were tested for the sake of device quality evaluation and identification of failure modes and mechanisms. Experimental results showed transport characteristics with varying slopes. In addition, electrical noise density versus frequency response, for the constant voltage mode, showed an extremum of noise voltage spectral density at zero D.C. frequency. It decreased with increasing frequency and revealed spikes of the noise voltage density at certain frequencies. (author)

  15. [Estimation of Hunan forest carbon density based on spectral mixture analysis of MODIS data].

    Science.gov (United States)

    Yan, En-ping; Lin, Hui; Wang, Guang-xing; Chen, Zhen-xiong

    2015-11-01

    With the fast development of remote sensing technology, combining forest inventory sample plot data and remotely sensed images has become a widely used method to map forest carbon density. However, the existence of mixed pixels often impedes the improvement of forest carbon density mapping, especially when low spatial resolution images such as MODIS are used. In this study, MODIS images and national forest inventory sample plot data were used to conduct the study of estimation for forest carbon density. Linear spectral mixture analysis with and without constraint, and nonlinear spectral mixture analysis were compared to derive the fractions of different land use and land cover (LULC) types. Then sequential Gaussian co-simulation algorithm with and without the fraction images from spectral mixture analyses were employed to estimate forest carbon density of Hunan Province. Results showed that 1) Linear spectral mixture analysis with constraint, leading to a mean RMSE of 0.002, more accurately estimated the fractions of LULC types than linear spectral and nonlinear spectral mixture analyses; 2) Integrating spectral mixture analysis model and sequential Gaussian co-simulation algorithm increased the estimation accuracy of forest carbon density to 81.5% from 74.1%, and decreased the RMSE to 5.18 from 7.26; and 3) The mean value of forest carbon density for the province was 30.06 t · hm(-2), ranging from 0.00 to 67.35 t · hm(-2). This implied that the spectral mixture analysis provided a great potential to increase the estimation accuracy of forest carbon density on regional and global level.

  16. Energy vs. density on paths toward more exact density functionals.

    Science.gov (United States)

    Kepp, Kasper P

    2018-03-14

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

  17. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  18. A Safari Through Density Functional Theory

    Science.gov (United States)

    Dreizler, Reiner M.; Lüdde, Cora S.

    Density functional theory is widely used to treat quantum many body problems in many areas of physics and related fields. A brief survey of this method covering foundations, functionals and applications is presented here.

  19. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  20. Function of snake mobbing in spectral tarsiers.

    Science.gov (United States)

    Gursky, Sharon

    2006-04-01

    Numerous species are known for their tendency to approach and confront their predators as a group. This behavior is known as mobbing. Snakes seem to be one of the more consistent recipients of this type of predator-directed behavior. This paper explores individual differences (sex and age) in the mobbing behavior of the spectral tarsier toward live and model snakes. This study was conducted at Tangkoko Nature Reserve (Sulawesi, Indonesia) during 2003-2004. During this research, 11 natural mobbing events and 31 artificially induced mobbing events were observed. The mean number of individuals at a mobbing was 5.7. The duration of mobbing events was strongly correlated with the number of assembled mobbers. Adults were more likely than other age classes to participate in mobbings. Males were more likely than females to participate in mobbings. Mobbing groups often contained more than one adult male, despite the fact that no spectral tarsier group contains more than one adult male. No difference in body size between extragroup males and resident males was observed, refuting the "attract the mightier" hypothesis. The number of mobbers did not affect whether the tarsier or the snake retreated first, countering the "move-on" hypothesis. The "perception advertisement" hypothesis was tentatively supported, in that live snakes were rarely seen in the area following mobbing calls, in comparison to when tarsiers either ignored the snake or alarm call. Copyright 2006 Wiley-Liss, Inc.

  1. Regge expansion of a casual spectral function in electroproduction

    International Nuclear Information System (INIS)

    Ahmed, M.A.; Taha, M.O.

    1975-01-01

    The conjecture that a term in the Regge espansion of the Deser-Gilbert-Sudarshan spectral function in electroproduction may identically vanish is investigated. It is shown that this conjecture does not appear to be in agreement with experiment

  2. Magnetic fields and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

    1999-02-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

  3. Magnetic fields and density functional theory

    International Nuclear Information System (INIS)

    Salsbury, Freddie Jr.

    1999-01-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

  4. Power spectral density of a single Brownian trajectory: what one can and cannot learn from it

    Science.gov (United States)

    Krapf, Diego; Marinari, Enzo; Metzler, Ralf; Oshanin, Gleb; Xu, Xinran; Squarcini, Alessio

    2018-02-01

    The power spectral density (PSD) of any time-dependent stochastic process X t is a meaningful feature of its spectral content. In its text-book definition, the PSD is the Fourier transform of the covariance function of X t over an infinitely large observation time T, that is, it is defined as an ensemble-averaged property taken in the limit T\\to ∞ . A legitimate question is what information on the PSD can be reliably obtained from single-trajectory experiments, if one goes beyond the standard definition and analyzes the PSD of a single trajectory recorded for a finite observation time T. In quest for this answer, for a d-dimensional Brownian motion (BM) we calculate the probability density function of a single-trajectory PSD for arbitrary frequency f, finite observation time T and arbitrary number k of projections of the trajectory on different axes. We show analytically that the scaling exponent for the frequency-dependence of the PSD specific to an ensemble of BM trajectories can be already obtained from a single trajectory, while the numerical amplitude in the relation between the ensemble-averaged and single-trajectory PSDs is a fluctuating property which varies from realization to realization. The distribution of this amplitude is calculated exactly and is discussed in detail. Our results are confirmed by numerical simulations and single-particle tracking experiments, with remarkably good agreement. In addition we consider a truncated Wiener representation of BM, and the case of a discrete-time lattice random walk. We highlight some differences in the behavior of a single-trajectory PSD for BM and for the two latter situations. The framework developed herein will allow for meaningful physical analysis of experimental stochastic trajectories.

  5. Energy vs. density on paths toward exact density functionals

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2018-01-01

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a “path”. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness...

  6. Multicomponent density functional theory embedding formulation

    Energy Technology Data Exchange (ETDEWEB)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  7. External field as the functional of inhomogeneous density and the density matrix functional approach

    NARCIS (Netherlands)

    Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

    2012-01-01

    Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

  8. A Fiber-Optic System Generating Pulses of High Spectral Density

    Science.gov (United States)

    Abramov, A. S.; Zolotovskii, I. O.; Korobko, D. A.; Fotiadi, A. A.

    2018-03-01

    A cascade fiber-optic system that generates pulses of high spectral density by using the effect of nonlinear spectral compression is proposed. It is demonstrated that the shape of the pulse envelope substantially influences the degree of compression of its spectrum. In so doing, maximum compression is achieved for parabolic pulses. The cascade system includes an optical fiber exhibiting normal dispersion that decreases along the fiber length, thereby ensuring that the pulse envelope evolves toward a parabolic shape, along with diffraction gratings and a fiber spectral compressor. Based on computer simulation, we determined parameters of cascade elements leading to maximum spectral density of radiation originating from a subpicosecond laser pulse of medium energy.

  9. Locality of correlation in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States); Cancio, Antonio [Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306 (United States); Gould, Tim [Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111 (Australia); Pittalis, Stefano [CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena (Italy)

    2016-08-07

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ + B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  10. Density dependence of the nuclear energy-density functional

    Science.gov (United States)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  11. Excited-state density functional theory

    International Nuclear Information System (INIS)

    Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

    2012-01-01

    Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

  12. Effective spectral function for quasielastic scattering on nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, A.; Coopersmith, B. [University of Rochester, Department of Physics and Astronomy, Rochester, NY (United States); Christy, M.E. [Hampton University, Hampton, VA (United States)

    2014-10-15

    Spectral functions that are used in neutrino event, generators to model quasielastic (QE) scattering from nuclear targets include Fermi gas, Local Thomas Fermi gas (LTF), Bodek-Ritchie Fermi gas with high momentum tail, and the Benhar-Fantoni two dimensional spectral function. We find that the ν dependence of predictions of these spectral functions for the QE differential cross sections (d{sup 2}σ/dQ{sup 2}dν) are in disagreement with the prediction of the ψ' superscaling function which is extracted from fits to quasielastic electron scattering data on nuclear targets. It is known that spectral functions do not fully describe quasielastic scattering because they only model the initial state. Final state interactions distort the shape of the differential cross section at the peak and increase the cross section at the tails of the distribution. We show that the kinematic distributions predicted by the ψ' superscaling formalism can be well described with a modified effective spectral function (ESF). By construction, models using ESF in combination with the transverse enhancement contribution correctly predict electron QE scattering data. (orig.)

  13. Effective spectral function for quasielastic scattering on nuclei

    International Nuclear Information System (INIS)

    Bodek, A.; Coopersmith, B.; Christy, M.E.

    2014-01-01

    Spectral functions that are used in neutrino event, generators to model quasielastic (QE) scattering from nuclear targets include Fermi gas, Local Thomas Fermi gas (LTF), Bodek-Ritchie Fermi gas with high momentum tail, and the Benhar-Fantoni two dimensional spectral function. We find that the ν dependence of predictions of these spectral functions for the QE differential cross sections (d 2 σ/dQ 2 dν) are in disagreement with the prediction of the ψ' superscaling function which is extracted from fits to quasielastic electron scattering data on nuclear targets. It is known that spectral functions do not fully describe quasielastic scattering because they only model the initial state. Final state interactions distort the shape of the differential cross section at the peak and increase the cross section at the tails of the distribution. We show that the kinematic distributions predicted by the ψ' superscaling formalism can be well described with a modified effective spectral function (ESF). By construction, models using ESF in combination with the transverse enhancement contribution correctly predict electron QE scattering data. (orig.)

  14. Non destructive defect detection by spectral density analysis.

    Science.gov (United States)

    Krejcar, Ondrej; Frischer, Robert

    2011-01-01

    The potential nondestructive diagnostics of solid objects is discussed in this article. The whole process is accomplished by consecutive steps involving software analysis of the vibration power spectrum (eventually acoustic emissions) created during the normal operation of the diagnosed device or under unexpected situations. Another option is to create an artificial pulse, which can help us to determine the actual state of the diagnosed device. The main idea of this method is based on the analysis of the current power spectrum density of the received signal and its postprocessing in the Matlab environment with a following sample comparison in the Statistica software environment. The last step, which is comparison of samples, is the most important, because it is possible to determine the status of the examined object at a given time. Nowadays samples are compared only visually, but this method can't produce good results. Further the presented filter can choose relevant data from a huge group of data, which originate from applying FFT (Fast Fourier Transform). On the other hand, using this approach they can be subjected to analysis with the assistance of a neural network. If correct and high-quality starting data are provided to the initial network, we are able to analyze other samples and state in which condition a certain object is. The success rate of this approximation, based on our testing of the solution, is now 85.7%. With further improvement of the filter, it could be even greater. Finally it is possible to detect defective conditions or upcoming limiting states of examined objects/materials by using only one device which contains HW and SW parts. This kind of detection can provide significant financial savings in certain cases (such as continuous casting of iron where it could save hundreds of thousands of USD).

  15. Relativistic density functional for nuclear structure

    CERN Document Server

    2016-01-01

    This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature.

  16. Synthesis, Crystal Structure, Density Function Theory, Molecular ...

    African Journals Online (AJOL)

    Tropical Journal of Pharmaceutical Research February 2016; 15 (2): 385-392 ... tested for its antimicrobial activities and computational studies including density function test (DFT) and docking ... agonists [4], selective dopamine D3 and D4 ...

  17. Toward accurate prediction of potential energy surfaces and the spectral density of hydrogen bonded systems

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

    Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential

  18. Composite spectral functions for solving Volterra's population model

    International Nuclear Information System (INIS)

    Ramezani, M.; Razzaghi, M.; Dehghan, M.

    2007-01-01

    An approximate method for solving Volterra's population model for population growth of a species in a closed system is proposed. Volterra's model is a nonlinear integro-differential equation, where the integral term represents the effect of toxin. The approach is based upon composite spectral functions approximations. The properties of composite spectral functions consisting of few terms of orthogonal functions are presented and are utilized to reduce the solution of the Volterra's model to the solution of a system of algebraic equations. The method is easy to implement and yields very accurate result

  19. A classical density functional investigation of nucleation

    International Nuclear Information System (INIS)

    Ghosh, Satinath; Ghosh, Swapan K.

    2009-01-01

    Study of nucleation and growth phenomena in condensation is of prime importance in various applications such as crystal growth, nanoparticle synthesis, pattern formation etc. The knowledge of nucleation barrier in condensation is necessary to control the nucleation kinetics, size of the nanoparticles etc. Classical nucleation theory (CNT) assumes the density of the drop as bulk density irrespective of the size of the drop and overestimates the nucleation barrier. Here we are interested in solving the problem analytically using density functional theory (DFT) with square gradient approximation along the lines of Cahn and Hilliard. Nucleation barrier and density profile obtained in this work are consistent with other works based on nonclassical theory. (author)

  20. Evaluation of plasma-wave spectral density from cross-power spectra

    International Nuclear Information System (INIS)

    Ilic, D.B.; Harker, K.J.

    1975-01-01

    The plasma-wave spectral density is evaluated by performing a spatial Fourier transform on experimental cross-power spectra of ion acoustic waves. The cross-power spectra are recorded on analog magnetic tape, converted to digital form, transferred to digital magnetic tape, and Fourier transformed on a digital computer. The important effects of sampling, finite data strings, and data smoothing on the end results are discussed and illustrated. The results indicate the usefulness of the spectral density method for the study of nonlinear wave phenomena. (auth)

  1. Dirac spectral density and mass anomalous dimension in 2+1 flavor QCD

    Directory of Open Access Journals (Sweden)

    Nakayama Katsumasa

    2018-01-01

    Full Text Available We compute the Dirac spectral density of QCD in a wide range of eigenvalues by using a stochastic method. We use 2+1 flavor lattice ensembles generated with Mobius domain-wall fermion at three lattice spacings (a = 0:083; 0:055; 0:044 fm to estimate the continuum limit. The discretization effect can be minimized by a generalization of the valence domain-wall fermion. The spectral density at relatively high eigenvalues can be matched with perturbation theory. We compare the lattice results with the perturbative expansion available to O(α4s.

  2. Uniform convergence of the empirical spectral distribution function

    NARCIS (Netherlands)

    Mikosch, T; Norvaisa, R

    1997-01-01

    Let X be a linear process having a finite fourth moment. Assume F is a class of square-integrable functions. We consider the empirical spectral distribution function J(n,X) based on X and indexed by F. If F is totally bounded then J(n,X) satisfies a uniform strong law of large numbers. If, in

  3. Spin theory of the density functional: reduced matrices and density functions

    International Nuclear Information System (INIS)

    Pavlov, R.; Delchev, Y.; Pavlova, K.; Maruani, J.

    1993-01-01

    Expressions for the reduced matrices and density functions of N-fermion systems of arbitrary order s (1<=s<=N) are derived within the frame of rigorous spin approach to the density functional theory (DFT). Using the local-scale transformation method and taking into account the particle spin it is shown that the reduced matrices and density functions are functionals of the total one-fermion density. Similar dependence is found for the distribution density of s-particle aggregates. Generalization and applicability of DFT to the case of s-particle ensembles and aggregates is discussed. 14 refs

  4. Rational Density Functional Selection Using Game Theory.

    Science.gov (United States)

    McAnanama-Brereton, Suzanne; Waller, Mark P

    2018-01-22

    Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

  5. Ten physical applications of spectral zeta functions

    CERN Document Server

    Elizalde, Emilio

    1995-01-01

    Zeta-function regularization is a powerful method in perturbation theory. This book is meant as a guide for the student of this subject. Everything is explained in detail, in particular the mathematical difficulties and tricky points, and several applications are given to show how the procedure works in practice (e.g. Casimir effect, gravity and string theory, high-temperature phase transition, topological symmetry breaking). The formulas some of which are new can be used for accurate numerical calculations. The book is to be considered as a basic introduction and a collection of exercises for those who want to apply this regularization procedure in practice.

  6. Ten physical applications of spectral zeta functions

    CERN Document Server

    Elizalde, Emilio

    2012-01-01

    Zeta-function regularization is a powerful method in perturbation theory, and this book is a comprehensive guide for the student of this subject. Everything is explained in detail, in particular the mathematical difficulties and tricky points, and several applications are given to show how the procedure works in practice, for example in the Casimir effect, gravity and string theory, high-temperature phase transition, topological symmetry breaking, and non-commutative spacetime. The formulae, some of which are new, can be directly applied in creating physically meaningful, accurate numerical calculations. The book acts both as a basic introduction and a collection of exercises for those who want to apply this regularization procedure in practice. Thoroughly revised, updated and expanded, this new edition includes novel, explicit formulas on the general quadratic, the Chowla-Selberg series case, an interplay with the Hadamard calculus, and also features a fresh chapter on recent cosmological applications, inclu...

  7. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...

  8. Road simulation for four-wheel vehicle whole input power spectral density

    Science.gov (United States)

    Wang, Jiangbo; Qiang, Baomin

    2017-05-01

    As the vibration of running vehicle mainly comes from road and influence vehicle ride performance. So the road roughness power spectral density simulation has great significance to analyze automobile suspension vibration system parameters and evaluate ride comfort. Firstly, this paper based on the mathematical model of road roughness power spectral density, established the integral white noise road random method. Then in the MATLAB/Simulink environment, according to the research method of automobile suspension frame from simple two degree of freedom single-wheel vehicle model to complex multiple degrees of freedom vehicle model, this paper built the simple single incentive input simulation model. Finally the spectrum matrix was used to build whole vehicle incentive input simulation model. This simulation method based on reliable and accurate mathematical theory and can be applied to the random road simulation of any specified spectral which provides pavement incentive model and foundation to vehicle ride performance research and vibration simulation.

  9. Surface of Maximums of AR(2 Process Spectral Densities and its Application in Time Series Statistics

    Directory of Open Access Journals (Sweden)

    Alexander V. Ivanov

    2017-09-01

    Conclusions. The obtained formula of surface of maximums of noise spectral densities gives an opportunity to realize for which values of AR(2 process characteristic polynomial coefficients it is possible to look for greater rate of convergence to zero of the probabilities of large deviations of the considered estimates.

  10. Spectral density of oscillator with bilinear stiffness and white noise excitation

    DEFF Research Database (Denmark)

    Rüdinger, Finn; Krenk, Steen

    2003-01-01

    The power spectral density of an oscillator with bilinear stiffness excited by Gaussian white noise is considered. A method originally proposed by Krenk and Roberts [J Appl Mech 66 (1999) 225] relying on slowly changing energy for lightly damped systems is applied. In this method an approximate...

  11. Nonlocal kinetic-energy-density functionals

    International Nuclear Information System (INIS)

    Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

    1996-01-01

    In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces. copyright 1996 The American Physical Society

  12. Periodic subsystem density-functional theory

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2014-01-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed

  13. Periodic subsystem density-functional theory

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2014-11-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  14. 2D Spatial Frequency Considerations in Comparing 1D Power Spectral Density Measurements

    International Nuclear Information System (INIS)

    Takacs, P.Z.; Barber, S.; Church, E.L.; Kaznatcheev, K.; McKinney, W.R.; Yashchuk, V.Y.

    2010-01-01

    The frequency footprint of ID and 2D profiling instruments needs to be carefully considered in comparing ID surface roughness spectrum measurements made by different instruments. Contributions from orthogonal direction frequency components can not be neglected. The use of optical profiling instruments is ubiquitous in the measurement of the roughness of optical surfaces. Their ease-of-use and non-contact measurement method found widespread use in the optics industry for measuring the quality of delicate optical surfaces. Computerized digital data acquisition with these instruments allowed for quick and easy calculation of surface roughness statistics, such as root-mean-square (RMS) roughness. The computing power of the desktop computer allowed for the rapid conversion of spatial domain data into the frequency domain, enabling the application of sophisticated signal processing techniques to be applied to the analysis of surface roughness, the most powerful of which is the power spectral density (PSP) function. Application of the PSD function to surface statistics introduced the concept of 'bandwidth-limited' roughness, where the value of the RMS roughness depends critically upon the spatial frequency response of the instrument. Different instruments with different spatial frequency response characteristics give different answers when measuring the same surface.

  15. Topological vertex, string amplitudes and spectral functions of hyperbolic geometry

    Energy Technology Data Exchange (ETDEWEB)

    Guimaraes, M.E.X.; Rosa, T.O. [Universidade Federal Fluminense, Instituto de Fisica, Av. Gal. Milton Tavares de Souza, s/n, CEP 24210-346, Niteroi, RJ (Brazil); Luna, R.M. [Universidade Estadual de Londrina, Departamento de Fisica, Caixa Postal 6001, Londrina, Parana (Brazil)

    2014-05-15

    We discuss the homological aspects of the connection between quantum string generating function and the formal power series associated to the dimensions of chains and homologies of suitable Lie algebras. Our analysis can be considered as a new straightforward application of the machinery of modular forms and spectral functions (with values in the congruence subgroup of SL(2,Z)) to the partition functions of Lagrangian branes, refined vertex and open string partition functions, represented by means of formal power series that encode Lie algebra properties. The common feature in our examples lies in the modular properties of the characters of certain representations of the pertinent affine Lie algebras and in the role of Selberg-type spectral functions of a hyperbolic three-geometry associated with q-series in the computation of the string amplitudes. (orig.)

  16. Increased power spectral density in resting-state pain-related brain networks in fibromyalgia.

    Science.gov (United States)

    Kim, Ji-Young; Kim, Seong-Ho; Seo, Jeehye; Kim, Sang-Hyon; Han, Seung Woo; Nam, Eon Jeong; Kim, Seong-Kyu; Lee, Hui Joong; Lee, Seung-Jae; Kim, Yang-Tae; Chang, Yongmin

    2013-09-01

    Fibromyalgia (FM), characterized by chronic widespread pain, is known to be associated with heightened responses to painful stimuli and atypical resting-state functional connectivity among pain-related regions of the brain. Previous studies of FM using resting-state functional magnetic resonance imaging (rs-fMRI) have focused on intrinsic functional connectivity, which maps the spatial distribution of temporal correlations among spontaneous low-frequency fluctuation in functional MRI (fMRI) resting-state data. In the current study, using rs-fMRI data in the frequency domain, we investigated the possible alteration of power spectral density (PSD) of low-frequency fluctuation in brain regions associated with central pain processing in patients with FM. rsfMRI data were obtained from 19 patients with FM and 20 age-matched healthy female control subjects. For each subject, the PSDs for each brain region identified from functional connectivity maps were computed for the frequency band of 0.01 to 0.25 Hz. For each group, the average PSD was determined for each brain region and a 2-sample t test was performed to determine the difference in power between the 2 groups. According to the results, patients with FM exhibited significantly increased frequency power in the primary somatosensory cortex (S1), supplementary motor area (SMA), dorsolateral prefrontal cortex, and amygdala. In patients with FM, the increase in PSD did not show an association with depression or anxiety. Therefore, our findings of atypical increased frequency power during the resting state in pain-related brain regions may implicate the enhanced resting-state baseline neural activity in several brain regions associated with pain processing in FM. Copyright © 2013 International Association for the Study of Pain. Published by Elsevier B.V. All rights reserved.

  17. Spectral functions for the flat plasma sheet model

    International Nuclear Information System (INIS)

    Pirozhenko, I G

    2006-01-01

    The present work is based on Bordag M et al 2005 (J. Phys. A: Math. Gen. 38 11027) where the spectral analysis of the electromagnetic field on the background of an infinitely thin flat plasma layer is carried out. The solutions to Maxwell equations with the appropriate matching conditions at the plasma layer are derived and the spectrum of electromagnetic oscillations is determined. The spectral zeta function and the integrated heat kernel are constructed for different branches of the spectrum in an explicit form. The asymptotic expansion of the integrated heat kernel at small values of the evolution parameter is derived. The local heat kernels are considered also

  18. Density-functional expansion methods: Grand challenges.

    Science.gov (United States)

    Giese, Timothy J; York, Darrin M

    2012-03-01

    We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

  19. Density functional theory of polydisperse fluid interfaces

    International Nuclear Information System (INIS)

    Baus, M.; Bellier-Castella, L.; Xu, H.

    2002-01-01

    Most colloids usually exhibit one or several polydispersities. A natural framework for the theoretical description of polydisperse systems is provided by the extension of density functional theory to 'continuous' mixtures. This will be illustrated here by the study of both the bulk and interfacial properties of a simple van der Waals model for a polydisperse colloidal fluid. (author)

  20. Chemical hardness and density functional theory

    Indian Academy of Sciences (India)

    Unknown

    RALPH G PEARSON. Chemistry Department, University of California, Santa Barbara, CA 93106, USA. Abstract. The concept of chemical hardness is reviewed from a personal point of view. Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness. (PMH) density functional theory (DFT) ...

  1. Density functional and neural network analysis

    DEFF Research Database (Denmark)

    Jalkanen, K. J.; Suhai, S.; Bohr, Henrik

    1997-01-01

    Density functional theory (DFT) calculations have been carried out for hydrated L-alanine, L-alanyl-L-alanine and N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA) and vibrational circular...

  2. The mass spectral density in quantitative time-of-flight mass spectrometry of polymers

    Science.gov (United States)

    Tate, Ranjeet S.; Ebeling, Dan; Smith, Lloyd M.

    2001-03-01

    Time-of-flight mass spectrometry (TOF-MS) is being increasingly used for the study of polymers, for example to obtain the distribution of molecular masses for polymer samples. Serious efforts have also been underway to use TOF-MS for DNA sequencing. In TOF-MS the data is obtained in the form of a time-series that represents the distribution in arrival times of ions of various m/z ratios. This time-series data is then converted to a "mass-spectrum" via a coordinate transformation from the arrival time (t) to the corresponding mass-to-charge ratio (m/z = const. t^2). In this transformation, it is important to keep in mind that spectra are distributions, or densities of weight +1, and thus do not transform as functions. To obtain the mass-spectral density, it is necessary to include a multiplicative factor of √m/z. Common commercial instruments do not take this factor into account. Dropping this factor has no effect on qualitative analysis (detection) or local quantitative measurements, since S/N or signal-to-baseline ratios are unaffected for peaks with small dispersions. However, there are serious consequences for general quantitative analyses. In DNA sequencing applications, loss of signal intensity is in part attributed to multiple charging; however, since the √m/z factor is not taken into account, this conclusion is based on an overestimate (by a factor of √z) of the relative amount of the multiply charged species. In the study of polymers, the normalized dispersion is underestimated by approximately (M_w/Mn -1)/2. In terms of M_w/Mn itself, for example, a M_w/M_n=1.5 calculated without the √m factor corresponds in fact to a M_w/M_n=1.88.

  3. Building a universal nuclear energy density functional

    International Nuclear Information System (INIS)

    Bertsch, G F

    2007-01-01

    This talk describes a new project in SciDAC II in the area of low-energy nuclear physics. The motivation and goals of the SciDAC are presented as well as an outline of the theoretical and computational methodology that will be employed. An important motivation is to have more accurate and reliable predictions of nuclear properties including their binding energies and low-energy reaction rates. The theoretical basis is provided by density functional theory, which the only available theory that can be systematically applied to all nuclei. However, other methodologies based on wave function methods are needed to refine the functionals and to make applications to dynamic processes

  4. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism.; Application et developpement de calculs type fonctionnelle de la densite pour la determination de proprietes spectrales structurales et energetiques d`agregats de lithium

    Energy Technology Data Exchange (ETDEWEB)

    Gardet, G.

    1995-06-14

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author).

  5. Sum rules and spectral density flow in QCD and in superconformal theories

    Directory of Open Access Journals (Sweden)

    Costantini Antonio

    2014-01-01

    Full Text Available We discuss the signature of the anomalous breaking of the superconformal symmetry in N${\\cal N}$ = 1 super Yang Mills theory and its manifestation in the form of anomaly poles. Moreover, we describe the massive deformations of the N${\\cal N}$ = 1 theory and the spectral densities of the corresponding anomaly form factors. These are characterized by spectral densities which flow with the mass deformation and turn the continuum contributions from the two-particle cuts of the intermediate states into poles, with a single sum rule satisfied by each component. The poles can be interpreted as signaling the exchange of a composite axion/dilaton/dilatino (ADD multiplet in the effective Lagrangian. We conclude that global anomalous currents characterized by a single flow in the perturbative picture always predict the existence of composite interpolating fields.

  6. Asymmetries in the spectral density of an interaction-quenched Luttinger liquid

    Science.gov (United States)

    Calzona, A.; Gambetta, F. M.; Carrega, M.; Cavaliere, F.; Sassetti, M.

    2018-03-01

    The spectral density of an interaction-quenched one-dimensional system is investigated. Both direct and inverse quench protocols are considered and it is found that the former leads to stronger effects on the spectral density with respect to the latter. Such asymmetry is directly reflected on transport properties of the system, namely the charge and energy current flowing to the system from a tunnel coupled biased probe. In particular, the injection of particles from the probe to the right-moving channel of the system is considered. The resulting fractionalization phenomena are strongly affected by the quench protocol and display asymmetries in the case of direct and inverse quench. Transport properties therefore emerge as natural probes for the observation of this quench-induced behavior.

  7. Power spectral density measurements with 252Cf for a light water moderated research reactor

    International Nuclear Information System (INIS)

    King, W.T.; Mihalczo, J.T.

    1979-01-01

    A method of determining the reactivity of far subcritical systems from neutron noise power spectral density measurements with 252 Cf has previously been tested in fast reactor critical assemblies: a mockup of the Fast Flux Test Facility reactor and a uranium metal sphere. Calculations indicated that this measurement was feasible for a pressurized water reactor (PWR). In order to evaluate the ability to perform these measurements with moderated reactors which have long prompt neutron lifetimes, measurements were performed with a small plate-type research reactor whose neutron lifetime (57 microseconds) was about a factor of three longer than that of a PWR and approx. 50% longer than that of a boiling water reactor. The results of the first measurements of power spectral densities with 252 Cf for a water moderated reactor are presented

  8. Entanglement in random pure states: spectral density and average von Neumann entropy

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Santosh; Pandey, Akhilesh, E-mail: skumar.physics@gmail.com, E-mail: ap0700@mail.jnu.ac.in [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067 (India)

    2011-11-04

    Quantum entanglement plays a crucial role in quantum information, quantum teleportation and quantum computation. The information about the entanglement content between subsystems of the composite system is encoded in the Schmidt eigenvalues. We derive here closed expressions for the spectral density of Schmidt eigenvalues for all three invariant classes of random matrix ensembles. We also obtain exact results for average von Neumann entropy. We find that maximum average entanglement is achieved if the system belongs to the symplectic invariant class. (paper)

  9. Power spectral density of velocity fluctuations estimated from phase Doppler data

    OpenAIRE

    Jicha Miroslav; Lizal Frantisek; Jedelsky Jan

    2012-01-01

    Laser Doppler Anemometry (LDA) and its modifications such as PhaseDoppler Particle Anemometry (P/DPA) is point-wise method for optical nonintrusive measurement of particle velocity with high data rate. Conversion of the LDA velocity data from temporal to frequency domain – calculation of power spectral density (PSD) of velocity fluctuations, is a non trivial task due to nonequidistant data sampling in time. We briefly discuss possibilities for the PSD estimation and specify limitations caused...

  10. Statistical algorithm for automated signature analysis of power spectral density data

    International Nuclear Information System (INIS)

    Piety, K.R.

    1977-01-01

    A statistical algorithm has been developed and implemented on a minicomputer system for on-line, surveillance applications. Power spectral density (PSD) measurements on process signals are the performance signatures that characterize the ''health'' of the monitored equipment. Statistical methods provide a quantitative basis for automating the detection of anomalous conditions. The surveillance algorithm has been tested on signals from neutron sensors, proximeter probes, and accelerometers to determine its potential for monitoring nuclear reactors and rotating machinery

  11. Calculation of the intrinsic spectral density of current fluctuations in nanometric Schottky-barrier diodes at terahertz frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Mahi, F.Z. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria)], E-mail: fati_zo_mahi2002@yahoo.fr; Helmaoui, A. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria); Varani, L. [Institut d' Electronique du Sud (CNRS UMR 5214), Universite Montpellier II, 34095 Montpellier (France); Shiktorov, P.; Starikov, E.; Gruzhinskis, V. [Semiconductor Physics Institute, 01108 Vilnius (Lithuania)

    2008-10-01

    An analytical model for the noise spectrum of nanometric Schottky-barrier diodes (SBD) is developed. The calculated frequency dependence of the spectral density of current fluctuations exhibits resonances in the terahertz domain which are discussed and analyzed as functions of the length of the diode, free carrier concentration, length of the depletion region and applied voltage. A good agreement obtained with direct Monte Carlo simulations of GaAs SBDs operating from barrier-limited to flat-band conditions fully validates the proposed approach.

  12. Linear scaling of density functional algorithms

    International Nuclear Information System (INIS)

    Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

    1993-01-01

    An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

  13. Evaluation of spectral zeta-functions with the renormalization group

    International Nuclear Information System (INIS)

    Boettcher, Stefan; Li, Shanshan

    2017-01-01

    We evaluate spectral zeta-functions of certain network Laplacians that can be treated exactly with the renormalization group. As specific examples we consider a class of Hanoi networks and those hierarchical networks obtained by the Migdal–Kadanoff bond moving scheme from regular lattices. As possible applications of these results we mention quantum search algorithms as well as synchronization, which we discuss in more detail. (paper)

  14. QCD sum-rules for V-A spectral functions

    International Nuclear Information System (INIS)

    Chakrabarti, J.; Mathur, V.S.

    1980-01-01

    The Borel transformation technique of Shifman et al is used to obtain QCD sum-rules for V-A spectral functions. In contrast to the situation in the original Weinberg sum-rules and those of Bernard et al, the problem of saturating the sum-rules by low lying resonances is brought under control. Furthermore, the present sum-rules, on saturation, directly determine useful phenomenological parameters

  15. Charmonium correlators and spectral functions at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ding,H.T.; Kaczmarek, O.; Karsch, F.; Satz, H.

    2008-09-01

    We present an operational approach to address the in-medium behavior of charmonium and analyze the reliability of maximum entropy method (MEM). We study the dependences of the ratio of correlators to the reconstructed one and the free one on the resonance's width and the continuum's threshold. Furthermore, we discuss the issue of the default model dependence of the spectral function obtained from MEM.

  16. The 3He spectral function in light-front dynamics

    Directory of Open Access Journals (Sweden)

    Rinaldi Matteo

    2016-01-01

    Full Text Available A distorted spin-dependent spectral function for 3He is considered for the extraction of the transverse-momentum dependent parton distributions in the neutron from semi-inclusive deep inelastic electron scattering off polarized 3He at finite momentum transfers, where final state interactions are taken into account. The generalization of the analysis to a Poincaré covariant framework within the light-front dynamics is outlined.

  17. Teaching Density Functional Theory Through Experiential Learning

    International Nuclear Information System (INIS)

    Narasimhan, Shobhana

    2015-01-01

    Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school. (paper)

  18. Density functional theory a practical introduction

    CERN Document Server

    Sholl, David

    2009-01-01

    Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...

  19. Measurement of the Strange Spectral Function in Hadronic $\\tau$ Decays

    CERN Document Server

    Abbiendi, G.; Akesson, P.F.; Alexander, G.; Allison, John; Amaral, P.; Anagnostou, G.; Anderson, K.J.; Arcelli, S.; Asai, S.; Axen, D.; Azuelos, G.; Bailey, I.; Barberio, E.; Barillari, T.; Barlow, R.J.; Batley, R.J.; Bechtle, P.; Behnke, T.; Bell, Kenneth Watson; Bell, P.J.; Bella, G.; Bellerive, A.; Benelli, G.; Bethke, S.; Biebel, O.; Boeriu, O.; Bock, P.; Boutemeur, M.; Braibant, S.; Brigliadori, L.; Brown, Robert M.; Buesser, K.; Burckhart, H.J.; Campana, S.; Carnegie, R.K.; Carter, A.A.; Carter, J.R.; Chang, C.Y.; Charlton, D.G.; Ciocca, C.; Csilling, A.; Cuffiani, M.; Dado, S.; De Roeck, A.; De Wolf, E.A.; Desch, K.; Dienes, B.; Donkers, M.; Dubbert, J.; Duchovni, E.; Duckeck, G.; Duerdoth, I.P.; Etzion, E.; Fabbri, F.; Feld, L.; Ferrari, P.; Fiedler, F.; Fleck, I.; Ford, M.; Frey, A.; Gagnon, P.; Gary, John William; Gaycken, G.; Geich-Gimbel, C.; Giacomelli, G.; Giacomelli, P.; Giunta, Marina; Goldberg, J.; Gross, E.; Grunhaus, J.; Gruwe, M.; Gunther, P.O.; Gupta, A.; Hajdu, C.; Hamann, M.; Hanson, G.G.; Harel, A.; Hauschild, M.; Hawkes, C.M.; Hawkings, R.; Hemingway, R.J.; Herten, G.; Heuer, R.D.; Hill, J.C.; Hoffman, Kara Dion; Horvath, D.; Igo-Kemenes, P.; Ishii, K.; Jeremie, H.; Jovanovic, P.; Junk, T.R.; Kanaya, N.; Kanzaki, J.; Karlen, D.; Kawagoe, K.; Kawamoto, T.; Keeler, R.K.; Kellogg, R.G.; Kennedy, B.W.; Klein, K.; Klier, A.; Kluth, S.; Kobayashi, T.; Kobel, M.; Komamiya, S.; Kramer, T.; Krieger, P.; von Krogh, J.; Kruger, K.; Kuhl, T.; Kupper, M.; Lafferty, G.D.; Landsman, H.; Lanske, D.; Layter, J.G.; Lellouch, D.; Lettso, J.; Levinson, L.; Lillich, J.; Lloyd, S.L.; Loebinger, F.K.; Lu, J.; Ludwig, A.; Ludwig, J.; Mader, W.; Marcellini, S.; Martin, A.J.; Masetti, G.; Mashimo, T.; Mattig, Peter; McKenna, J.; McPherson, R.A.; Meijers, F.; Menges, W.; Menke, S.; Merritt, F.S.; Mes, H.; Michelini, A.; Mihara, S.; Mikenberg, G.; Miller, D.J.; Moed, S.; Mohr, W.; Mori, T.; Mutter, A.; Nagai, K.; Nakamura, I.; Nanjo, H.; Neal, H.A.; Nisius, R.; O'Neale, S.W.; Oh, A.; Okpara, A.; Oreglia, M.J.; Orito, S.; Pahl, C.; Pasztor, G.; Pater, J.R.; Pilcher, J.E.; Pinfold, J.; Plane, David E.; Poli, B.; Pooth, O.; Przybycien, M.; Quadt, A.; Rabbertz, K.; Rembser, C.; Renkel, P.; Roney, J.M.; Rosati, S.; Rozen, Y.; Runge, K.; Sachs, K.; Saeki, T.; Sarkisyan, E.K.G.; Schaile, A.D.; Schaile, O.; Scharff-Hansen, P.; Schieck, J.; Schorner-Sadenius, T.; Schroder, Matthias; Schumacher, M.; Scott, W.G.; Seuster, R.; Shears, T.G.; Shen, B.C.; Sherwood, P.; Skuja, A.; Smith, A.M.; Sobie, R.; Soldner-Rembold, S.; Spano, F.; Stahl, A.; Strom, David M.; Strohmer, R.; Tarem, S.; Tasevsky, M.; Teuscher, R.; Thomson, M.A.; Torrence, E.; Toya, D.; Tran, P.; Trigger, I.; Trocsanyi, Z.; Tsur, E.; Turner-Watson, M.F.; Ueda, I.; Ujvari, B.; Vollmer, C.F.; Vannerem, P.; Vertesi, R.; Verzocchi, M.; Voss, H.; Vossebeld, J.; Waller, D.; Ward, C.P.; Ward, D.R.; Watkins, P.M.; Watson, A.T.; Watson, N.K.; Wells, P.S.; Wengler, T.; Wermes, N.; Wetterling, D.; Wilson, G.W.; Wilson, J.A.; Wolf, G.; Wyatt, T.R.; Yamashita, S.; Zer-Zion, D.; Zivkovic, Lidija

    2004-01-01

    Tau Lepton decays with open strangeness in the final state are measured with the OPAL detector at LEP to determine the strange hadronic spectral function of the tau lepton. The decays tau- -> (Kpi)-nu tau, (Kpipi)-nu tau and (Kpipipi)-nu tau with final states consisting of neutral and charged kaons and pions have been studied. The invariant mass distributions of 93.4% of these final states have been experimentally determined. Monte Carlo simulations have been used for the remaining 6.6% and for the strange final states including eta mesons. The reconstructed strange final states, corrected for resolution effects and detection efficiencies, yield the strange spectral function of the tau lepton. The moments of the spectral function and the ratio of strange to non-strange moments, which are important input parameters for theoretical analyses, are determined. Furthermore, the branching fractions B(tau- -> K-pi0nu tau) = (0.471+-0.059stat+-0.023sys)% and B(tau- -> K-pi+pi-nu tau) = (0.415+-0.053stat+-0.040sys)% ha...

  20. The problem of the universal density functional and the density matrix functional theory

    International Nuclear Information System (INIS)

    Bobrov, V. B.; Trigger, S. A.

    2013-01-01

    The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

  1. Response of Spectral Reflectances and Vegetation Indices on Varying Juniper Cone Densities

    Directory of Open Access Journals (Sweden)

    Guillermo E. Ponce-Campos

    2013-10-01

    Full Text Available Juniper trees are widely distributed throughout the world and are common sources of allergies when microscopic pollen grains are transported by wind and inhaled. In this study, we investigated the spectral influences of pollen-discharging male juniper cones within a juniper canopy. This was done through a controlled outdoor experiment involving ASD FieldSpec Pro Spectroradiometer measurements over juniper canopies of varying cone densities. Broadband and narrowband spectral reflectance and vegetation index (VI patterns were evaluated as to their sensitivity and their ability to discriminate the presence of cones. The overall aim of this research was to assess remotely sensed phenological capabilities to detect pollen-bearing juniper trees for public health applications. A general decrease in reflectance values with increasing juniper cone density was found, particularly in the Green (545–565 nm and NIR (750–1,350 nm regions. In contrast, reflectances in the shortwave-infrared (SWIR, 2,000 nm to 2,350 nm region decreased from no cone presence to intermediate amounts (90 g/m2 and then increased from intermediate levels to the highest cone densities (200 g/m2. Reflectance patterns in the Red (620–700 nm were more complex due to shifting contrast patterns in absorptance between cones and juniper foliage, where juniper foliage is more absorbing than cones only within the intense narrowband region of maximum chlorophyll absorption near 680 nm. Overall, narrowband reflectances were more sensitive to cone density changes than the equivalent MODIS broadbands. In all VIs analyzed, there were significant relationships with cone density levels, particularly with the narrowband versions and the two-band vegetation index (TBVI based on Green and Red bands, a promising outcome for the use of phenocams in juniper phenology trait studies. These results indicate that spectral indices are sensitive to certain juniper phenologic traits that can potentially be

  2. A density functional approach to ferrogels

    Science.gov (United States)

    Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

    2017-07-01

    Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

  3. Beyond the spectral theorem: Spectrally decomposing arbitrary functions of nondiagonalizable operators

    Science.gov (United States)

    Riechers, Paul M.; Crutchfield, James P.

    2018-06-01

    Nonlinearities in finite dimensions can be linearized by projecting them into infinite dimensions. Unfortunately, the familiar linear operator techniques that one would then hope to use often fail since the operators cannot be diagonalized. The curse of nondiagonalizability also plays an important role even in finite-dimensional linear operators, leading to analytical impediments that occur across many scientific domains. We show how to circumvent it via two tracks. First, using the well-known holomorphic functional calculus, we develop new practical results about spectral projection operators and the relationship between left and right generalized eigenvectors. Second, we generalize the holomorphic calculus to a meromorphic functional calculus that can decompose arbitrary functions of nondiagonalizable linear operators in terms of their eigenvalues and projection operators. This simultaneously simplifies and generalizes functional calculus so that it is readily applicable to analyzing complex physical systems. Together, these results extend the spectral theorem of normal operators to a much wider class, including circumstances in which poles and zeros of the function coincide with the operator spectrum. By allowing the direct manipulation of individual eigenspaces of nonnormal and nondiagonalizable operators, the new theory avoids spurious divergences. As such, it yields novel insights and closed-form expressions across several areas of physics in which nondiagonalizable dynamics arise, including memoryful stochastic processes, open nonunitary quantum systems, and far-from-equilibrium thermodynamics. The technical contributions include the first full treatment of arbitrary powers of an operator, highlighting the special role of the zero eigenvalue. Furthermore, we show that the Drazin inverse, previously only defined axiomatically, can be derived as the negative-one power of singular operators within the meromorphic functional calculus and we give a new general

  4. Spin-Density Functionals from Current-Density Functional Theory and Vice Versa: A Road towards New Approximations

    International Nuclear Information System (INIS)

    Capelle, K.; Gross, E.

    1997-01-01

    It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society

  5. Power spectral density and scaling exponent of high frequency global solar radiation sequences

    Science.gov (United States)

    Calif, Rudy; Schmitt, François G.; Huang, Yongxiang

    2013-04-01

    invariance: Iq(f) ~ f-?(q) , ?(q) is the scaling exponent. This allows to characterize the scaling behavior of a process: fractal or multifractal with intermittent properties. For q = 2, the Hilbert spectrum is defined. In this work, The data are collected at the University site of Guadeloupe, an island in the West Indies, located at 16°15 N latitude 60°30 W longitude. Our measurements sampled at 1 Hz were performed during one year period. The analyzed data present a power spectral density E(f) displaying a power law of the form E(f) ~ f-β with 1.6 ˜ β ˜ 2.2 for frequencies f ˜ 0.1 Hz, corresponding to time scales T × 10 s. Furthermore, global solar radiation data possesses multifractal properties. For comparison, other multifractal analysis techniques such as structure functions, MDFA, wavelet leaders are also used. This preliminary work set the basis for further investigation dedicated to simulate and forecast a sequence of solar energy fluctuation under different meteorological conditions, in the multifractal framework.

  6. A novel construction of complex-valued Gaussian processes with arbitrary spectral densities and its application to excitation energy transfer.

    Science.gov (United States)

    Chen, Xin; Cao, Jianshu; Silbey, Robert J

    2013-06-14

    The recent experimental discoveries about excitation energy transfer (EET) in light harvesting antenna (LHA) attract a lot of interest. As an open non-equilibrium quantum system, the EET demands more rigorous theoretical framework to understand the interaction between system and environment and therein the evolution of reduced density matrix. A phonon is often used to model the fluctuating environment and convolutes the reduced quantum system temporarily. In this paper, we propose a novel way to construct complex-valued Gaussian processes to describe thermal quantum phonon bath exactly by converting the convolution of influence functional into the time correlation of complex Gaussian random field. Based on the construction, we propose a rigorous and efficient computational method, the covariance decomposition and conditional propagation scheme, to simulate the temporarily entangled reduced system. The new method allows us to study the non-Markovian effect without perturbation under the influence of different spectral densities of the linear system-phonon coupling coefficients. Its application in the study of EET in the Fenna-Matthews-Olson model Hamiltonian under four different spectral densities is discussed. Since the scaling of our algorithm is linear due to its Monte Carlo nature, the future application of the method for large LHA systems is attractive. In addition, this method can be used to study the effect of correlated initial condition on the reduced dynamics in the future.

  7. Extended screened exchange functional derived from transcorrelated density functional theory.

    Science.gov (United States)

    Umezawa, Naoto

    2017-09-14

    We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

  8. Functional derivative of noninteracting kinetic energy density functional

    International Nuclear Information System (INIS)

    Liu Shubin; Ayers, Paul W.

    2004-01-01

    Proofs from different theoretical frameworks, namely, the Hohenbergh-Kohn theorems, the Kohn-Sham scheme, and the first-order density matrix representation, have been presented in this paper to show that the functional derivative of the noninteracting kinetic energy density functional can uniquely be expressed as the negative of the Kohn-Sham effective potential, arbitrary only to an additive orbital-independent constant. Key points leading to the current result as well as confusion about the quantity in the literature are briefly discussed

  9. Laboratory calibration of density-dependent lines in the extreme ultraviolet spectral region

    Science.gov (United States)

    Lepson, J. K.; Beiersdorfer, P.; Gu, M. F.; Desai, P.; Bitter, M.; Roquemore, L.; Reinke, M. L.

    2012-05-01

    We have been making spectral measurements in the extreme ultraviolet (EUV) from different laboratory sources in order to investigate the electron density dependence of various astrophysically important emission lines and to test the atomic models underlying the diagnostic line ratios. The measurement are being performed at the Livermore EBIT-I electron beam ion trap, the National Spherical Torus Experiment (NSTX) at Princeton, and the Alcator C-Mod tokamak at the Massachusetts Institute of Technology, which together span an electron density of four orders of magnitude and which allow us to test the various models at high and low density limits. Here we present measurements of Fe XXII and Ar XIV, which include new data from an ultra high resolution (λ/Δλ >4000) spectrometer at the EBIT-I facility. We found good agreement between the measurements and modeling calculations for Fe XXII, but poorer agreement for Ar XIV.

  10. Origin of the quasiparticle peak in the spectral density of Cr(001) surfaces

    Science.gov (United States)

    Peters, L.; Jacob, D.; Karolak, M.; Lichtenstein, A. I.; Katsnelson, M. I.

    2017-12-01

    In the spectral density of Cr(001) surfaces, a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak, two mechanisms were proposed: a single-particle dz2 surface state renormalized by electron-phonon coupling and an orbital Kondo effect due to the degenerate dx z/dy z states. Despite several experimental and theoretical investigations, the origin is still under debate. In this work, we address this problem by two different approaches of the dynamical mean-field theory: first, by the spin-polarized T -matrix fluctuation exchange approximation suitable for weakly and moderately correlated systems; second, by the noncrossing approximation derived in the limit of weak hybridization (i.e., for strongly correlated systems) capturing Kondo-type processes. By using recent continuous-time quantum Monte Carlo calculations as a benchmark, we find that the high-energy features, everything except the resonance, of the spectrum are captured within the spin-polarized T -matrix fluctuation exchange approximation. More precisely, the particle-particle processes provide the main contribution. For the noncrossing approximation, it appears that spin-polarized calculations suffer from spurious behavior at the Fermi level. Then, we turned to non-spin-polarized calculations to avoid this unphysical behavior. By employing two plausible starting hybridization functions, it is observed that the characteristics of the resonance are crucially dependent on the starting point. It appears that only one of these starting hybridizations could result in an orbital Kondo resonance in the presence of a strong magnetic field like in the Cr(001) surface. It is for a future investigation to first resolve the unphysical behavior within the spin-polarized noncrossing approximation and then check for an orbital Kondo resonance.

  11. Spectral correlation functions of the sum of two independent complex Wishart matrices with unequal covariances

    International Nuclear Information System (INIS)

    Akemann, Gernot; Checinski, Tomasz; Kieburg, Mario

    2016-01-01

    We compute the spectral statistics of the sum H of two independent complex Wishart matrices, each of which is correlated with a different covariance matrix. Random matrix theory enjoys many applications including sums and products of random matrices. Typically ensembles with correlations among the matrix elements are much more difficult to solve. Using a combination of supersymmetry, superbosonisation and bi-orthogonal functions we are able to determine all spectral k -point density correlation functions of H for arbitrary matrix size N . In the half-degenerate case, when one of the covariance matrices is proportional to the identity, the recent results by Kumar for the joint eigenvalue distribution of H serve as our starting point. In this case the ensemble has a bi-orthogonal structure and we explicitly determine its kernel, providing its exact solution for finite N . The kernel follows from computing the expectation value of a single characteristic polynomial. In the general non-degenerate case the generating function for the k -point resolvent is determined from a supersymmetric evaluation of the expectation value of k ratios of characteristic polynomials. Numerical simulations illustrate our findings for the spectral density at finite N and we also give indications how to do the asymptotic large- N analysis. (paper)

  12. Density functional study of gamma-aminopropyltriethoxysilane

    International Nuclear Information System (INIS)

    Bistricic, L; Volovsek, V; Daani, V; Leskovac, M

    2006-01-01

    Density functional theory calculations using Becke's three-parameter exchange functional in combination with the Lee-Young-Parr correlation functional (B3-LYP) and standard 6-311 + G(d,p) basis set were carried out to study the conformational stability and vibrational spectra of gamma-aminopropyltriethoxysilane. Calculations reveal the existence of two stable conformers trans and gauche. The calculated energy for the gauche conformation was found to be 608 cm -1 above the minimum energy of the trans conformation. Temperature dependence of Raman spectra of liquid APTES and DFT calculation enabled us to identify the vibrational bands characteristic for both conformers. It has been shown that there is an increase in the population of gauche conformer with increasing temperature

  13. Density Functional Theory An Advanced Course

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contain...

  14. Plasma density characterization at SPARC-LAB through Stark broadening of Hydrogen spectral lines

    International Nuclear Information System (INIS)

    Filippi, F.; Anania, M.P.; Bellaveglia, M.; Biagioni, A.; Chiadroni, E.; Cianchi, A.; Di Giovenale, D.; Di Pirro, G.; Ferrario, M.; Mostacci, A.; Palumbo, L.; Pompili, R.; Shpakov, V.; Vaccarezza, C.; Villa, F.; Zigler, A.

    2016-01-01

    Plasma-based acceleration techniques are of great interest for future, compact accelerators due to their high accelerating gradient. Both particle-driven and laser-driven Plasma Wakefield Acceleration experiments are foreseen at the SPARC-LAB Test Facility (INFN National Laboratories of Frascati, Italy), with the aim to accelerate high-brightness electron beams. In order to optimize the efficiency of the acceleration in the plasma and preserve the quality of the accelerated beam, the knowledge of the plasma electron density is mandatory. The Stark broadening of the Hydrogen spectral lines is one of the candidates used to characterize plasma density. The implementation of this diagnostic for plasma-based experiments at SPARC-LAB is presented. - Highlights: • Stark broadening of Hydrogen lines has been measured to determine plasma density. • Plasma density diagnostic tool for plasma-based experiments at SPARC-LAB is presented. • Plasma density in tapered laser triggered ablative capillary discharge was measured. • Results of plasma density measurements in ablative capillaries are shown.

  15. Plasma density characterization at SPARC-LAB through Stark broadening of Hydrogen spectral lines

    Energy Technology Data Exchange (ETDEWEB)

    Filippi, F., E-mail: francesco.filippi@roma1.infn.it [Dipartimento di Scienze di Base e Applicate per l' Ingegneria (SBAI), ‘Sapienza’ Università di Roma, Via A. Scarpa 14-16, 00161 Roma (Italy); INFN-Roma1, Piazzale Aldo Moro, 2 00161 Roma (Italy); Anania, M.P.; Bellaveglia, M.; Biagioni, A.; Chiadroni, E. [Laboratori Nazionali di Frascati, INFN, Via E. Fermi, Frascati (Italy); Cianchi, A. [Dipartimento di Fisica, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Roma (Italy); Di Giovenale, D.; Di Pirro, G.; Ferrario, M. [Laboratori Nazionali di Frascati, INFN, Via E. Fermi, Frascati (Italy); Mostacci, A.; Palumbo, L. [Dipartimento di Scienze di Base e Applicate per l' Ingegneria (SBAI), ‘Sapienza’ Università di Roma, Via A. Scarpa 14-16, 00161 Roma (Italy); INFN-Roma1, Piazzale Aldo Moro, 2 00161 Roma (Italy); Pompili, R.; Shpakov, V.; Vaccarezza, C.; Villa, F. [Laboratori Nazionali di Frascati, INFN, Via E. Fermi, Frascati (Italy); Zigler, A. [Hebrew University of Jerusalem, Jerusalem 91904 (Israel)

    2016-09-01

    Plasma-based acceleration techniques are of great interest for future, compact accelerators due to their high accelerating gradient. Both particle-driven and laser-driven Plasma Wakefield Acceleration experiments are foreseen at the SPARC-LAB Test Facility (INFN National Laboratories of Frascati, Italy), with the aim to accelerate high-brightness electron beams. In order to optimize the efficiency of the acceleration in the plasma and preserve the quality of the accelerated beam, the knowledge of the plasma electron density is mandatory. The Stark broadening of the Hydrogen spectral lines is one of the candidates used to characterize plasma density. The implementation of this diagnostic for plasma-based experiments at SPARC-LAB is presented. - Highlights: • Stark broadening of Hydrogen lines has been measured to determine plasma density. • Plasma density diagnostic tool for plasma-based experiments at SPARC-LAB is presented. • Plasma density in tapered laser triggered ablative capillary discharge was measured. • Results of plasma density measurements in ablative capillaries are shown.

  16. Covariant density functional theory for nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Badarch, U.

    2007-07-01

    The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)

  17. Covariant density functional theory for nuclear matter

    International Nuclear Information System (INIS)

    Badarch, U.

    2007-01-01

    The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)

  18. Functional development in density functional theory for superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Sanna, Antonio; Gross, E.K.U.; Essenberger, Frank [Max Planck Institute of Microstructure Physics, Halle (Saale) (Germany)

    2015-07-01

    Density functional theory for superconductors (SCDFT) is a fully parameter-free approach to superconductivity that allows for accurate predictions of critical temperature and properties of superconductors. We report on the most recent extensions of the method, in particular the development of new functionals to: (1) incorporate in a correct fashion Migdal's theorem; (2) compute the excitation spectrum; (3) include spin-fluctuation mediated pairing Applications and predictions are shown for a set of materials, including conventional and unconventional superconductors.

  19. Modulation Based on Probability Density Functions

    Science.gov (United States)

    Williams, Glenn L.

    2009-01-01

    A proposed method of modulating a sinusoidal carrier signal to convey digital information involves the use of histograms representing probability density functions (PDFs) that characterize samples of the signal waveform. The method is based partly on the observation that when a waveform is sampled (whether by analog or digital means) over a time interval at least as long as one half cycle of the waveform, the samples can be sorted by frequency of occurrence, thereby constructing a histogram representing a PDF of the waveform during that time interval.

  20. Density Functional Simulation of a Breaking Nanowire

    DEFF Research Database (Denmark)

    Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno

    1999-01-01

    to a specific number of eigenchannels. The transitions between plateaus can be abrupt in connection with structural rearrangements or extend over a few a of elongation. The interplay between conductance modes and structural deformation is discussed by means of the eigenchannel transmission probabilities.......We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of 2e(2)/h corresponding...

  1. Self-consistent spectral function for non-degenerate Coulomb systems and analytic scaling behaviour

    International Nuclear Information System (INIS)

    Fortmann, Carsten

    2008-01-01

    Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW (0) -method for the dynamical self-energy is used to include many-particle correlations beyond the quasi-particle approximation. The self-energy is analysed over a broad range of densities and temperatures (n = 10 17 cm -3 -10 27 cm -3 , T = 10 2 eV/k B -10 4 eV/k B ). The spectral function shows a systematic behaviour, which is determined by collective plasma modes at small wavenumbers and converges towards a quasi-particle resonance at higher wavenumbers. In the low density limit, the numerical results comply with an analytic scaling law that is presented for the first time. It predicts a power-law behaviour of the imaginary part of the self-energy, ImΣ ∼ -n 1/4 . This resolves a long time problem of the quasi-particle approximation which yields a finite self-energy at vanishing density

  2. Correlation between blood and lymphatic vessel density and results of contrast-enhanced spectral mammography.

    Science.gov (United States)

    Luczynska, Elzbieta; Niemiec, Joanna; Ambicka, Aleksandra; Adamczyk, Agnieszka; Walasek, Tomasz; Ryś, Janusz; Sas-Korczyńska, Beata

    2015-09-01

    Contrast-enhanced spectral mammography (CESM) is a novel technique used for detection of tumour vascularity by imaging the moment in which contrast, delivered to the lesion by blood vessels, leaks out of them, and flows out through lymphatic vessels. In our study, we included 174 women for whom spectral mammography was performed for diagnostic purposes. The relationship between enhancement in CESM and blood vessel density (BVD), lymphatic vessel density (LVD) or the percentage of fields with at least one lymphatic vessel (distribution of podoplanin-positive vessels - DPV) and other related parameters was assessed in 55 cases. BVD, LVD and DPV were assessed immunohistochemically, applying podoplanin and CD31/CD34 as markers of lymphatic and blood vessels, respectively. The sensitivity (in detection of malignant lesions) of CESM was 100%, while its specificity - 39%. We found a significant positive correlation between the intensity of enhancement in CESM and BVD (p = 0.007, r = 0.357) and a negative correlation between the intensity of enhancement in CESM and DPV (p = 0.003, r = -0.390). Lesions with the highest enhancement in CESM showed a high number of blood vessels and a low number of lymphatics. 1) CESM is a method characterized by high sensitivity and acceptable specificity; 2) the correlation between CESM results and blood/lymphatic vessel density confirms its utility in detection of tissue angiogenesis and/or lymphangiogenesis.

  3. Stochastic density functional theory at finite temperatures

    Science.gov (United States)

    Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Baer, Roi

    2018-03-01

    Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy KS eigenstates which are obtained from subspace diagonalization. We have developed a stochastic method for applying FT-KS-DFT, that overcomes the bottleneck of calculating the occupied KS orbitals by directly obtaining the density from the KS Hamiltonian. The proposed algorithm scales as O (" close=")N3T3)">N T-1 and is compared with the high-temperature limit scaling O density approximation (LDA); we demonstrate its efficiency, statistical errors, and bias in the estimation of the free energy per electron for a diamond structure silicon. The bias is small compared to the fluctuations and is independent of system size. In addition to calculating the free energy itself, one can also use the method to calculate its derivatives and obtain the equations of state.

  4. Analyzing availability using transfer function models and cross spectral analysis

    International Nuclear Information System (INIS)

    Singpurwalla, N.D.

    1980-01-01

    The paper shows how the methods of multivariate time series analysis can be used in a novel way to investigate the interrelationships between a series of operating (running) times and a series of maintenance (down) times of a complex system. Specifically, the techniques of cross spectral analysis are used to help obtain a Box-Jenkins type transfer function model for the running times and the down times of a nuclear reactor. A knowledge of the interrelationships between the running times and the down times is useful for an evaluation of maintenance policies, for replacement policy decisions, and for evaluating the availability and the readiness of complex systems

  5. Audibility of spectral differences in head-related transfer functions

    DEFF Research Database (Denmark)

    Hoffmann, Pablo F.F.; Møller, Henrik

    2006-01-01

    The spatial resolution at which head-related transfer functions (HRTFs) are available is an important aspect in the implementation of three-dimensional sound. Specifically, synthesis of moving sound requires that HRTFs are sufficiently close so the simulated sound is perceived as moving smoothly....... How close they must be, depends directly on how much the characteristics of neighboring HRTFs differ, and, most important, when these differences become audible. Differences between HRTFs exist in the interaural delay (ITD) and in the spectral characteristics, i.e. the magnitude spectrum of the HRTFs...

  6. Approximated Function Based Spectral Gradient Algorithm for Sparse Signal Recovery

    Directory of Open Access Journals (Sweden)

    Weifeng Wang

    2014-02-01

    Full Text Available Numerical algorithms for the l0-norm regularized non-smooth non-convex minimization problems have recently became a topic of great interest within signal processing, compressive sensing, statistics, and machine learning. Nevertheless, the l0-norm makes the problem combinatorial and generally computationally intractable. In this paper, we construct a new surrogate function to approximate l0-norm regularization, and subsequently make the discrete optimization problem continuous and smooth. Then we use the well-known spectral gradient algorithm to solve the resulting smooth optimization problem. Experiments are provided which illustrate this method is very promising.

  7. Measurement of Spectral Functions of Ultracold Atoms in Disordered Potentials

    Science.gov (United States)

    Volchkov, Valentin V.; Pasek, Michael; Denechaud, Vincent; Mukhtar, Musawwadah; Aspect, Alain; Delande, Dominique; Josse, Vincent

    2018-02-01

    We report on the measurement of the spectral functions of noninteracting ultracold atoms in a three-dimensional disordered potential resulting from an optical speckle field. Varying the disorder strength by 2 orders of magnitude, we observe the crossover from the "quantum" perturbative regime of low disorder to the "classical" regime at higher disorder strength, and find an excellent agreement with numerical simulations. The method relies on the use of state-dependent disorder and the controlled transfer of atoms to create well-defined energy states. This opens new avenues for experimental investigations of three-dimensional Anderson localization.

  8. Koopmans-Compliant Spectral Functionals for Extended Systems

    Directory of Open Access Journals (Sweden)

    Ngoc Linh Nguyen

    2018-05-01

    Full Text Available Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imposed on each charged excitation, i.e., on changing the occupation of any orbital in the system, while accounting for screening and relaxation from all other electrons. In this work, we discuss the theoretical formulation and the practical implementation of this formalism to the case of extended systems, where a third condition, the localization of Koopmans’s orbitals, proves crucial to reach seamlessly the thermodynamic limit. We illustrate the formalism by first studying one-dimensional molecular systems of increasing length. Then, we consider the band gaps of 30 paradigmatic solid-state test cases, for which accurate experimental and computational results are available. The results are found to be comparable with the state of the art in many-body perturbation theory, notably using just a functional formulation for spectral properties and the generalized-gradient approximation for the exchange and correlation functional.

  9. Koopmans-Compliant Spectral Functionals for Extended Systems

    Science.gov (United States)

    Nguyen, Ngoc Linh; Colonna, Nicola; Ferretti, Andrea; Marzari, Nicola

    2018-04-01

    Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imposed on each charged excitation, i.e., on changing the occupation of any orbital in the system, while accounting for screening and relaxation from all other electrons. In this work, we discuss the theoretical formulation and the practical implementation of this formalism to the case of extended systems, where a third condition, the localization of Koopmans's orbitals, proves crucial to reach seamlessly the thermodynamic limit. We illustrate the formalism by first studying one-dimensional molecular systems of increasing length. Then, we consider the band gaps of 30 paradigmatic solid-state test cases, for which accurate experimental and computational results are available. The results are found to be comparable with the state of the art in many-body perturbation theory, notably using just a functional formulation for spectral properties and the generalized-gradient approximation for the exchange and correlation functional.

  10. Statistical analysis of modal parameters of a suspension bridge based on Bayesian spectral density approach and SHM data

    Science.gov (United States)

    Li, Zhijun; Feng, Maria Q.; Luo, Longxi; Feng, Dongming; Xu, Xiuli

    2018-01-01

    Uncertainty of modal parameters estimation appear in structural health monitoring (SHM) practice of civil engineering to quite some significant extent due to environmental influences and modeling errors. Reasonable methodologies are needed for processing the uncertainty. Bayesian inference can provide a promising and feasible identification solution for the purpose of SHM. However, there are relatively few researches on the application of Bayesian spectral method in the modal identification using SHM data sets. To extract modal parameters from large data sets collected by SHM system, the Bayesian spectral density algorithm was applied to address the uncertainty of mode extraction from output-only response of a long-span suspension bridge. The posterior most possible values of modal parameters and their uncertainties were estimated through Bayesian inference. A long-term variation and statistical analysis was performed using the sensor data sets collected from the SHM system of the suspension bridge over a one-year period. The t location-scale distribution was shown to be a better candidate function for frequencies of lower modes. On the other hand, the burr distribution provided the best fitting to the higher modes which are sensitive to the temperature. In addition, wind-induced variation of modal parameters was also investigated. It was observed that both the damping ratios and modal forces increased during the period of typhoon excitations. Meanwhile, the modal damping ratios exhibit significant correlation with the spectral intensities of the corresponding modal forces.

  11. Microhartree precision in density functional theory calculations

    Science.gov (United States)

    Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

    2018-04-01

    To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

  12. A density functional for sparse matter

    DEFF Research Database (Denmark)

    Langreth, D.C.; Lundqvist, Bengt; Chakarova-Kack, S.D.

    2009-01-01

    forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal-organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators......Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional...... theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed...

  13. Quantal density functional theory. 2. ed.

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2016-01-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2 nd edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  14. Self-contained filtered density function

    International Nuclear Information System (INIS)

    Nouri, Arash G.; Pope, Stephen B.

    2017-01-01

    The filtered density function (FDF) closure is extended to a “self-contained” format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. We demonstrated how LES is conducted of a turbulent shear flow with transport of a passive scalar. Finally, the consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

  15. Self-contained filtered density function

    Science.gov (United States)

    Nouri, A. G.; Nik, M. B.; Givi, P.; Livescu, D.; Pope, S. B.

    2017-09-01

    The filtered density function (FDF) closure is extended to a "self-contained" format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. For demonstration, LES is conducted of a turbulent shear flow with transport of a passive scalar. The consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

  16. Quantal density functional theory. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Sahni, Viraht

    2016-07-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2{sup nd} edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  17. Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Yunkui Li

    2018-06-01

    Full Text Available Making use of anthocyanin copigmentation, it is possible to effectively improve color quality and stability of red wines and other foods. This can be done by selecting strong copigments, but a 1-fold experimental screening usually entails a high cost and a low efficiency. The aim of this work is to show how a theoretical model based on density functional theory can be useful for an accurate and rapid prediction of copigmentation ability of a copigment. The present study, concerning the copigmentation between oenin and quercetin under the framework of implicit solvent, indicates that, in these conditions, the intermolecular hydrogen bonds play an important role in the system stabilization. The dispersion interaction slightly affects the structure, energies and UV-Vis spectral properties of the copigmentation complex.

  18. Topographic power spectral density study of the effect of surface treatment processes on niobium for superconducting radio frequency accelerator cavities

    Science.gov (United States)

    Xu, Chen; Tian, Hui; Reece, Charles E.; Kelley, Michael J.

    2012-04-01

    Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.

  19. Topographic power spectral density study of the effect of surface treatment processes on niobium for superconducting radio frequency accelerator cavities

    International Nuclear Information System (INIS)

    Reece, Charles; Tian, Hui; Kelley, Michael; Xu, Chen

    2012-01-01

    Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.

  20. Comparison of density estimators. [Estimation of probability density functions

    Energy Technology Data Exchange (ETDEWEB)

    Kao, S.; Monahan, J.F.

    1977-09-01

    Recent work in the field of probability density estimation has included the introduction of some new methods, such as the polynomial and spline methods and the nearest neighbor method, and the study of asymptotic properties in depth. This earlier work is summarized here. In addition, the computational complexity of the various algorithms is analyzed, as are some simulations. The object is to compare the performance of the various methods in small samples and their sensitivity to change in their parameters, and to attempt to discover at what point a sample is so small that density estimation can no longer be worthwhile. (RWR)

  1. Transfer standard for the spectral density of relative intensity noise of optical fiber sources near 1550 nm

    International Nuclear Information System (INIS)

    Obarski, Gregory E.; Splett, Jolene D.

    2001-01-01

    We have developed a transfer standard for the spectral density of relative intensity noise (RIN) of optical fiber sources near 1550 nm. Amplified spontaneous emission (ASE) from an erbium-doped fiber amplifier (EDFA), when it is optically filtered over a narrow band (<5 nm), yields a stable RIN spectrum that is practically constant to several tens of gigahertz. The RIN is calculated from the power spectral density as measured with a calibrated optical spectrum analyzer. For a typical device it is -110 dB/Hz, with uncertainty ≤0.12 dB/Hz. The invariance of the RIN under attenuation yields a considerable dynamic range with respect to rf noise levels. Results are compared with those from a second method that uses a distributed-feedback laser (DFB) that has a Poisson-limited RIN. Application of each method to the same RIN measurement system yields frequency-dependent calibration functions that, when they are averaged, differ by ≤0.2 dB. [copyright] 2001 Optical Society of America

  2. Transfer standard for the spectral density of relative intensity noise of optical fiber sources near 1550 nm

    Energy Technology Data Exchange (ETDEWEB)

    Obarski, Gregory E.; Splett, Jolene D.

    2001-06-01

    We have developed a transfer standard for the spectral density of relative intensity noise (RIN) of optical fiber sources near 1550 nm. Amplified spontaneous emission (ASE) from an erbium-doped fiber amplifier (EDFA), when it is optically filtered over a narrow band ({lt}5 nm), yields a stable RIN spectrum that is practically constant to several tens of gigahertz. The RIN is calculated from the power spectral density as measured with a calibrated optical spectrum analyzer. For a typical device it is {minus}110 dB/Hz, with uncertainty {le}0.12 dB/Hz. The invariance of the RIN under attenuation yields a considerable dynamic range with respect to rf noise levels. Results are compared with those from a second method that uses a distributed-feedback laser (DFB) that has a Poisson-limited RIN. Application of each method to the same RIN measurement system yields frequency-dependent calibration functions that, when they are averaged, differ by {le}0.2 dB. {copyright} 2001 Optical Society of America

  3. Spectral classification of medium-scale high-latitude F region plasma density irregularities

    International Nuclear Information System (INIS)

    Singh, M.; Rodriguez, P.; Szuszczewicz, E.P.; Sachs Freeman Associates, Bowie, MD)

    1985-01-01

    The high-latitude ionosphere represents a highly structured plasma. Rodriguez and Szuszczewicz (1984) reported a wide range of plasma density irregularities (150 km to 75 m) at high latitudes near 200 km. They have shown that the small-scale irregularities (7.5 km to 75 m) populated the dayside oval more often than the other phenomenological regions. It was suggested that in the lower F region the chemical recombination is fast enough to remove small-scale irregularities before convection can transport them large distances, leaving structured particle precipitation as the dominant source term for irregularities. The present paper provides the results of spectral analyses of pulsed plasma probe data collected in situ aboard the STP/S3-4 satellite during the period March-September 1978. A quantitative description of irregularity spectra in the high-latitude lower F region plasma density is given. 22 references

  4. A numerical spectral approach to solve the dislocation density transport equation

    International Nuclear Information System (INIS)

    Djaka, K S; Taupin, V; Berbenni, S; Fressengeas, C

    2015-01-01

    A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme. (paper)

  5. Hole spectral functions in lightly doped quantum antiferromagnets

    Science.gov (United States)

    Kar, Satyaki; Manousakis, Efstratios

    2011-11-01

    We study the hole and magnon spectral functions as a function of hole doping in the two-dimensional t-J and t-t'-t''-J models working within the limits of spin-wave theory by linearizing the hole-spin-deviation interaction and by adapting the noncrossing approximation. We find that the staggered magnetization decreases rather rapidly with doping and it goes to zero at a few percent of hole concentration in both t-J and t-t'-t''-J models. Furthermore, our results show that the residue of the quasiparticle peak at G⃗=(±π/2,±π/2) decreases very rapidly with doping. We also find pockets centered at G⃗, (i) with an elliptical shape with large eccentricity along the antinodal direction in the case of the t-J model and (ii) with an almost circular shape in the case of the t-t'-t''-J model. Last, we show that the spectral intensity distribution in the doped antiferromagnet has a waterfall-like pattern along the nodal direction of the Brillouin zone, a feature that is also seen in angle-resolved photoemission spectroscopy measurements.

  6. Reduced density-matrix functional theory: Correlation and spectroscopy.

    Science.gov (United States)

    Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  7. Constructive definition of functional derivatives in density-functional theory

    International Nuclear Information System (INIS)

    Luo Ji

    2006-01-01

    It is shown that the functional derivatives in density-functional theory (DFT) can be explicitly defined within the domain of electron densities restricted by the electron number, and a constructive definition of such restricted derivatives is suggested. With this definition, Kohn-Sham (KS) equations can be established for an N-electron system without extending the functional domain and introducing a Lagrange multiplier. This may clarify some of the fundamental questions raised by Nesbet (1998 Phys. Rev. A 58 R12). The definition naturally leads to the fact that the KS effective potential is determined only to within an additive constant, thus the KS levels can shift freely and the relation between the highest occupied molecular orbital (HOMO) energy and the ionization potential of the system depends on the choice of the constant. On the other hand, if the domain of functionals is indeed extended beyond the electron number restriction, conclusions depend on whether the extended functionals have unrestricted derivatives or not. It is shown that the ensemble extension of DFT to open systems of mixed states (Perdew et al 1982 Phys. Rev. Lett. 49 1691) leads to an energy functional which has no unrestricted derivative at integer electron numbers. Hence after this extension, the relation between the HOMO energy and the ionization potential for an N-electron system is still uncertain. Besides, there are different extensions of the energy functional to a domain of densities unrestricted by the integer electron number, resulting in different unrestricted derivatives and electron systems with different chemical potentials. Even for the exact exchange-correlation potential, there is still an undetermined constant, whether it is a restricted or unrestricted derivative

  8. When Density Functional Approximations Meet Iron Oxides.

    Science.gov (United States)

    Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

    2016-10-11

    Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-01

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

  10. Building a Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe A. [Michigan State Univ., East Lansing, MI (United States); Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James

    2012-12-30

    During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  11. A pair density functional theory utilizing the correlated wave function

    International Nuclear Information System (INIS)

    Higuchi, M; Higuchi, K

    2009-01-01

    We propose a practical scheme for calculating the ground-state pair density (PD) by utilizing the correlated wave function. As the correlated wave function, we adopt a linear combination of the single Slater determinants that are constructed from the solutions of the initial scheme [Higuchi M and Higuchi K 2007 Physica B 387, 117]. The single-particle equation is derived by performing the variational principle within the set of PDs that are constructed from such correlated wave functions. Since the search region of the PD is substantially extended as compared with the initial scheme, it is expected that the present scheme can cover more correlation effects. The single-particle equation is practical, and may be easily applied to actual calculations.

  12. Orbital functionals in density-matrix- and current-density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Helbig, N

    2006-05-15

    Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

  13. Response functions of cold neutron matter: density, spin and current fluctuations

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Jochen; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet, Frankfurt am Main (Germany)

    2014-07-01

    We study the response of a single-component pair-correlated baryonic Fermi-liquid to density, spin, and their current perturbations. A complete set of response functions is calculated in the low-temperature regime. We derive the spectral functions of collective excitations associated with the density, density-current, spin, and spin-current perturbations. The dispersion relations of density and spin fluctuations are determined and it is shown that the density fluctuations lead to exciton-like undamped bound states, whereas the spin excitations correspond to diffusive modes above the pair-breaking threshold. The contribution of the collective pair-breaking modes to the specific heat of neutron matter at subnuclear densities is computed and is shown to be comparable to that of the degenerate electron gas at not too low temperatures.

  14. Local-scaling density-functional method: Intraorbit and interorbit density optimizations

    International Nuclear Information System (INIS)

    Koga, T.; Yamamoto, Y.; Ludena, E.V.

    1991-01-01

    The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

  15. Beam alignment based on two-dimensional power spectral density of a near-field image.

    Science.gov (United States)

    Wang, Shenzhen; Yuan, Qiang; Zeng, Fa; Zhang, Xin; Zhao, Junpu; Li, Kehong; Zhang, Xiaolu; Xue, Qiao; Yang, Ying; Dai, Wanjun; Zhou, Wei; Wang, Yuanchen; Zheng, Kuixing; Su, Jingqin; Hu, Dongxia; Zhu, Qihua

    2017-10-30

    Beam alignment is crucial to high-power laser facilities and is used to adjust the laser beams quickly and accurately to meet stringent requirements of pointing and centering. In this paper, a novel alignment method is presented, which employs data processing of the two-dimensional power spectral density (2D-PSD) for a near-field image and resolves the beam pointing error relative to the spatial filter pinhole directly. Combining this with a near-field fiducial mark, the operation of beam alignment is achieved. It is experimentally demonstrated that this scheme realizes a far-field alignment precision of approximately 3% of the pinhole size. This scheme adopts only one near-field camera to construct the alignment system, which provides a simple, efficient, and low-cost way to align lasers.

  16. Bone mineral density, adiposity and cognitive functions

    Directory of Open Access Journals (Sweden)

    Hamid R Sohrabi

    2015-02-01

    Full Text Available Cognitive decline and dementia due to Alzheimer’s disease have been associated with genetic, lifestyle, and environmental factors. A number of potentially modifiable risk factors should be taken into account when preventive or ameliorative interventions targeting dementia and its preclinical stages are investigated. Bone mineral density (BMD and body composition are two such potentially modifiable risk factors, and their association with cognitive decline was investigated in this study. 164 participants, aged 34 to 87 years old (62.78±9.27, were recruited for this longitudinal study and underwent cognitive and clinical examinations at baseline and after three years. Blood samples were collected for apolipoprotein E (APOE genotyping and dual energy x-ray absorptiometry (DXA was conducted at the same day as cognitive assessment. Using hierarchical regression analysis, we found that BMD and lean body mass, as measured using DXA were significant predictors of episodic memory. Age, gender, APOE status and premorbid IQ were controlled for. Specifically, the List A learning from California Verbal Learning Test was significantly associated with BMD and lean mass both at baseline and at follow up assessment. Our findings indicate that there is a significant association between BMD and lean body mass and episodic verbal learning. While the involvement of modifiable lifestyle factors in human cognitive function has been examined in different studies, there is a need for further research to understand the potential underlying mechanisms.

  17. Rationale for switching to nonlocal functionals in density functional theory.

    Science.gov (United States)

    Lazić, P; Atodiresei, N; Caciuc, V; Brako, R; Gumhalter, B; Blügel, S

    2012-10-24

    Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

  18. Rationale for switching to nonlocal functionals in density functional theory

    International Nuclear Information System (INIS)

    Lazić, P; Atodiresei, N; Caciuc, V; Blügel, S; Brako, R; Gumhalter, B

    2012-01-01

    Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

  19. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

    Science.gov (United States)

    Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

    2015-01-28

    We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

  20. Staircase functions, spectral regidity and a rule for quantizing chaos

    International Nuclear Information System (INIS)

    Aurich, R.; Steiner, F.

    1991-07-01

    Considering the Selberg trace formula as an exact version of Gutzwiller's semiclassical periodic-orbit theory in the case of the free motion on compact Riemann surfaces with constant negative curvature (Hadamard-Gutzwiller model), we study two complementary basic problems in quantum chaology: the computation of the calssical staircase N(l), the number of periodic orbits with length shorter than l, in terms of the quantal energy spectrum {E n }, the computation of the spectral staircase N (E), the number of quantal energies below the energy E, in terms of the length spectrum {l n } of the classical periodic orbits. A formulation of the periodic-orbit theory is presented which is intrinsically unsmoothed, but for which an effective smoothing arises from the limited 'input data', i.e. from the limited knowledge of the periodic orbits in the case of N(E) and the limited knowledge of quantal energies in the case of N(l). Based on the periodic-orbit formula for N(E), we propose a new rule for quantizing chaos, which simply states that the quantal energies are determined by the zeros of the function ξ 1 (E) = cos (πN(E)). The formulas for N(l) and N(E) as well as the new quantization condition are tested numerically. Furthermore, it is shown that the staircase N(E) computed from the length spectrum yields (up to a constant) a good description of the spectral rigidity Δ 3 (L), being the first numerical attempt to compute a statistical property of the quantal energy spectrum of a chaotic system from classical periodic orbits. (orig.)

  1. Density functional theory and multiscale materials modeling

    Indian Academy of Sciences (India)

    One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids.

  2. Power spectral density of velocity fluctuations estimated from phase Doppler data

    Science.gov (United States)

    Jedelsky, Jan; Lizal, Frantisek; Jicha, Miroslav

    2012-04-01

    Laser Doppler Anemometry (LDA) and its modifications such as PhaseDoppler Particle Anemometry (P/DPA) is point-wise method for optical nonintrusive measurement of particle velocity with high data rate. Conversion of the LDA velocity data from temporal to frequency domain - calculation of power spectral density (PSD) of velocity fluctuations, is a non trivial task due to nonequidistant data sampling in time. We briefly discuss possibilities for the PSD estimation and specify limitations caused by seeding density and other factors of the flow and LDA setup. Arbitrary results of LDA measurements are compared with corresponding Hot Wire Anemometry (HWA) data in the frequency domain. Slot correlation (SC) method implemented in software program Kern by Nobach (2006) is used for the PSD estimation. Influence of several input parameters on resulting PSDs is described. Optimum setup of the software for our data of particle-laden air flow in realistic human airway model is documented. Typical character of the flow is described using PSD plots of velocity fluctuations with comments on specific properties of the flow. Some recommendations for improvements of future experiments to acquire better PSD results are given.

  3. Power spectral density of velocity fluctuations estimated from phase Doppler data

    Directory of Open Access Journals (Sweden)

    Jicha Miroslav

    2012-04-01

    Full Text Available Laser Doppler Anemometry (LDA and its modifications such as PhaseDoppler Particle Anemometry (P/DPA is point-wise method for optical nonintrusive measurement of particle velocity with high data rate. Conversion of the LDA velocity data from temporal to frequency domain – calculation of power spectral density (PSD of velocity fluctuations, is a non trivial task due to nonequidistant data sampling in time. We briefly discuss possibilities for the PSD estimation and specify limitations caused by seeding density and other factors of the flow and LDA setup. Arbitrary results of LDA measurements are compared with corresponding Hot Wire Anemometry (HWA data in the frequency domain. Slot correlation (SC method implemented in software program Kern by Nobach (2006 is used for the PSD estimation. Influence of several input parameters on resulting PSDs is described. Optimum setup of the software for our data of particle-laden air flow in realistic human airway model is documented. Typical character of the flow is described using PSD plots of velocity fluctuations with comments on specific properties of the flow. Some recommendations for improvements of future experiments to acquire better PSD results are given.

  4. Graphene on metals: A van der Waals density functional study

    DEFF Research Database (Denmark)

    Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André

    2010-01-01

    We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni...

  5. Correlation functional in screened-exchange density functional theory procedures.

    Science.gov (United States)

    Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko

    2017-10-15

    In the present study, we have explored several prospects for the further development of screened-exchange density functional theory (SX-DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX-DFT procedures (termed HSEB-type methods) that comprise the HSEx exchange and a (near-optimal) reparametrized B97c (c OS,0  = c SS,0  = 1, c OS,1  = -1.5, c OS,2  = -0.644, c SS,1  = -0.5, and c SS,2  = 1.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE-type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX-DFT methods. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  6. Spectral and geometrical variation of the bidirectional reflectance distribution function of diffuse reflectance standards.

    Science.gov (United States)

    Ferrero, Alejandro; Rabal, Ana María; Campos, Joaquín; Pons, Alicia; Hernanz, María Luisa

    2012-12-20

    A study on the variation of the spectral bidirectional reflectance distribution function (BRDF) of four diffuse reflectance standards (matte ceramic, BaSO(4), Spectralon, and white Russian opal glass) is accomplished through this work. Spectral BRDF measurements were carried out and, using principal components analysis, its spectral and geometrical variation respect to a reference geometry was assessed from the experimental data. Several descriptors were defined in order to compare the spectral BRDF variation of the four materials.

  7. Intercomparison of auto- and cross-power spectral density surveillance systems for sodium boiling detection in fast reactors

    International Nuclear Information System (INIS)

    Ehrhardt, J.

    1979-01-01

    Theoretical and experimental investigations on detection systems for small narrow-band components in noise signals were conducted. These detectionn systems are based on the continuous surveillance of the power spectral density for characteristic peaks. Detection sensitivity for auto- and cross-correlation measurements was computed for signals with normally distributed amplitudes in dependence of signal coherence. The derived detection criteria allowed the comparison of auto- and cross-power spectral density surveillance. Theoretical results were confirmed in a number of experimental parameter studies. Special theoretical investigations were done for the optimal detection of local sodium boiling in liquid-metal fast breeder reactors

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

    Indian Academy of Sciences (India)

    WINTEC

    density functional theory; quantum fluid dynamics. 1. Introduction ... dynamics of strongly non-linear interaction of atoms with intense ... theory and quantum fluid dynamics in real space. .... clear evidence of bond softening since density in the.

  9. Semiclassical transport of particles with dynamical spectral functions

    International Nuclear Information System (INIS)

    Cassing, W.; Juchem, S.

    2000-01-01

    The conventional transport of particles in the on-shell quasiparticle limit is extended to particles of finite life time by means of a spectral function A(X,P,M 2 ) for a particle moving in an area of complex self-energy Σ ret X =Re Σ ret X -iΓ X /2. Starting from the Kadanoff--Baym equations we derive in first-order gradient expansion equations of motion for testparticles with respect to their time evolution in X,P and M 2 . The off-shell propagation is demonstrated for a couple of model cases that simulate hadron-nucleus collisions. In case of nucleus-nucleus collisions the imaginary part of the hadron self-energy Γ X is determined by the local space-time dependent collision rate dynamically. A first application is presented for A+A reactions up to 95 A MeV, where the effects from the off-shell propagation of nucleons are discussed with respect to high energy proton spectra, high energy photon production as well as kaon yields in comparison to the available data from GANIL

  10. Trivial constraints on orbital-free kinetic energy density functionals

    Science.gov (United States)

    Luo, Kai; Trickey, S. B.

    2018-03-01

    Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

  11. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  12. Orthogonal bases of radial functions for charge density refinements

    International Nuclear Information System (INIS)

    Restori, R.

    1990-01-01

    Charge density determination from X-ray measurements necessitates the evaluation of the Fourier-Bessel transforms of the radial functions used to expand the charge density. Analytical expressions are given here for four sets of orthogonal functions which can substitute for the 'traditional exponential functions' set in least-squares refinements. (orig.)

  13. Strong Correlation in Kohn-Sham Density Functional Theory

    NARCIS (Netherlands)

    Malet, F.; Gori Giorgi, P.

    2012-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed,

  14. Improved Density Functional Tight Binding Potentials for Metalloid Aluminum Clusters

    Science.gov (United States)

    2016-06-01

    unlimited IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS by Joon H. Kim June 2016 Thesis Advisor...DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS 5. FUNDING...repulsive potentials for use in density-functional tight binding (DFTB) simulations of low-valence aluminum metalloid clusters . These systems are under

  15. Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

    Directory of Open Access Journals (Sweden)

    G. R. Ramkumaar

    2013-01-01

    Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

  16. Spectral function for a nonsymmetric differential operator on the half line

    Directory of Open Access Journals (Sweden)

    Wuqing Ning

    2017-05-01

    Full Text Available In this article we study the spectral function for a nonsymmetric differential operator on the half line. Two cases of the coefficient matrix are considered, and for each case we prove by Marchenko's method that, to the boundary value problem, there corresponds a spectral function related to which a Marchenko-Parseval equality and an expansion formula are established. Our results extend the classical spectral theory for self-adjoint Sturm-Liouville operators and Dirac operators.

  17. Theoretical remarks on the statistics of three discriminants in Piety's automated signature analysis of PSD [Power Spectral Density] data

    International Nuclear Information System (INIS)

    Behringer, K.; Spiekerman, G.

    1984-01-01

    Piety (1977) proposed an automated signature analysis of power spectral density data. Eight statistical decision discriminants are introduced. For nearly all the discriminants, improved confidence statements can be made. The statistical characteristics of the last three discriminants, which are applications of non-parametric tests, are considered. (author)

  18. Determining the von Mises stress power spectral density for frequency domain fatigue analysis including out-of-phase stress components

    NARCIS (Netherlands)

    Bonte, M.H.A.; de Boer, Andries; Liebregts, R.

    This paper provides a new formula to take into account phase differences in the determination of an equivalent von Mises stress power spectral density (PSD) from multiple random inputs. The obtained von Mises PSD can subsequently be used for fatigue analysis. The formula was derived for use in the

  19. Substructure identification for shear structures: cross-power spectral density method

    International Nuclear Information System (INIS)

    Zhang, Dongyu; Johnson, Erik A

    2012-01-01

    In this paper, a substructure identification method for shear structures is proposed. A shear structure is divided into many small substructures; utilizing the dynamic equilibrium of a one-floor substructure, an inductive identification problem is formulated, using the cross-power spectral densities between structural floor accelerations and a reference response, to estimate the parameters of that one story. Repeating this procedure, all story parameters of the shear structure are identified from top to bottom recursively. An identification error analysis is performed for the proposed substructure method, revealing how uncertain factors (e.g. measurement noise) in the identification process affect the identification accuracy. According to the error analysis, a smart reference selection rule is designed to choose the optimal reference response that further enhances the identification accuracy. Moreover, based on the identification error analysis, explicit formulae are developed to calculate the variances of the parameter identification errors. A ten-story shear structure is used to illustrate the effectiveness of the proposed substructure method. The simulation results show that the method, combined with the reference selection rule, can very accurately identify structural parameters despite large measurement noise. Furthermore, the proposed formulae provide good predictions for the variances of the parameter identification errors, which are vital for providing accurate warnings of structural damage. (paper)

  20. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Multicomponent density-functional theory for time-dependent systems

    NARCIS (Netherlands)

    Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.

    2007-01-01

    We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried

  2. Local density approximation for exchange in excited-state density functional theory

    OpenAIRE

    Harbola, Manoj K.; Samal, Prasanjit

    2004-01-01

    Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

  3. Density of the Breit--Wigner functions

    International Nuclear Information System (INIS)

    Perry, W.L.; Luning, C.D.

    1975-01-01

    It is shown, for certain sequences [lambda/sub i/] in the complex plane, that linear combinations of the Breit-Wigner functions [B/sub i/] approximate, in the mean square, any function in L 2 (0,infinity). Implications and numerical use of this result are discussed

  4. Bone mineral density and menstrual function in adolescent female ...

    African Journals Online (AJOL)

    Bone mineral density and menstrual function in adolescent female long-distance runners - A prospective comparative study of bone structure and menstrual function in adolescent female endurance athletes from five secondary schools in Pretoria.

  5. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  6. Quantifying seasonal dynamics of canopy structure and function using inexpensive narrowband spectral radiometers

    Science.gov (United States)

    Vierling, L. A.; Garrity, S. R.; Campbell, G.; Coops, N. C.; Eitel, J.; Gamon, J. A.; Hilker, T.; Krofcheck, D. J.; Litvak, M. E.; Naupari, J. A.; Richardson, A. D.; Sonnentag, O.; van Leeuwen, M.

    2011-12-01

    Increasing the spatial and temporal density of automated environmental sensing networks is necessary to quantify shifts in plant structure (e.g., leaf area index) and function (e.g., photosynthesis). Improving detection sensitivity can facilitate a mechanistic understanding by better linking plant processes to environmental change. Spectral radiometer measurements can be highly useful for tracking plant structure and function from diurnal to seasonal time scales and calibrating and validating satellite- and aircraft-based spectral measurements. However, dense ground networks of such instruments are challenging to establish due to the cost and complexity of automated instrument deployment. We therefore developed simple to operate, lightweight and inexpensive narrowband (~10nm bandwidth) spectral instruments capable of continuously measuring four to six discrete bands that have proven capacity to describe key physiological processes and structural features of plant canopies. These bands are centered at 530, 570, 675, 800, 880, and 970 nm to enable calculation of the physiological reflectance index (PRI), normalized difference vegetation index (NDVI), green NDVI (gNDVI), and water band index (WBI) collected above and within vegetation canopies. To date, measurements have been collected above grassland, semi-arid shrub steppe, piñon-juniper woodland, dense conifer forest, mixed deciduous-conifer forest, and cropland canopies, with additional measurements collected along vertical transects through a temperate conifer rainforest. Findings from this work indicate not only that key shifts in plant phenology, physiology, and structure can be captured using such instruments, but that the temporally dense nature of the measurements can help to disentangle heretofore unreported complexities of simultaneous phenological and structural change on canopy reflectance.

  7. Self-Interaction Error in Density Functional Theory: An Appraisal.

    Science.gov (United States)

    Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

    2018-05-03

    Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

  8. Accuracy of bone mineral density quantification using dual-layer spectral detector CT: a phantom study

    Energy Technology Data Exchange (ETDEWEB)

    Hamersvelt, Robbert W. van; Schilham, Arnold M.R.; Harder, Annemarie M. den; Leiner, Tim; Jong, Pim A. de; Willemink, Martin J. [University Medical Centre Utrecht, Department of Radiology, P.O. Box 85500, Utrecht (Netherlands); Engelke, Klaus [University of Erlangen-Nuernberg, Institute of Medical Physics, Erlangen (Germany); Keizer, Bart de [University Medical Centre Utrecht, Department of Nuclear Medicine, Utrecht (Netherlands); Verhaar, Harald J. [University Medical Centre Utrecht, Department of Geriatric Medicine, Utrecht (Netherlands)

    2017-10-15

    To investigate the accuracy of bone mineral density (BMD) quantification using dual-layer spectral detector CT (SDCT) at various scan protocols. Two validated anthropomorphic phantoms containing inserts of 50-200 mg/cm{sup 3} calcium hydroxyapatite (HA) were scanned using a 64-slice SDCT scanner at various acquisition protocols (120 and 140 kVp, and 50, 100 and 200 mAs). Regions of interest (ROIs) were placed in each insert and mean attenuation profiles at monochromatic energy levels (90-200 keV) were constructed. These profiles were fitted to attenuation profiles of pure HA and water to calculate HA concentrations. For comparison, one phantom was scanned using dual energy X-ray absorptiometry (DXA). At both 120 and 140 kVp, excellent correlations (R = 0.97, P < 0.001) were found between true and measured HA concentrations. Mean error for all measurements at 120 kVp was -5.6 ± 5.7 mg/cm{sup 3} (-3.6 ± 3.2%) and at 140 kVp -2.4 ± 3.7 mg/cm{sup 3} (-0.8 ± 2.8%). Mean measurement errors were smaller than 6% for all acquisition protocols. Strong linear correlations (R{sup 2} ≥ 0.970, P < 0.001) with DXA were found. SDCT allows for accurate BMD quantification and potentially opens up the possibility for osteoporosis evaluation and opportunistic screening in patients undergoing SDCT for other clinical indications. However, patient studies are needed to extend and translate our findings. (orig.)

  9. Density-functional theory for internal magnetic fields

    Science.gov (United States)

    Tellgren, Erik I.

    2018-01-01

    A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

  10. Single-particle energies and density of states in density functional theory

    Science.gov (United States)

    van Aggelen, H.; Chan, G. K.-L.

    2015-07-01

    Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

  11. Measure and dimension functions: measurability and densities

    Science.gov (United States)

    Mattila, Pertti; Mauldin, R. Daniel

    1997-01-01

    During the past several years, new types of geometric measure and dimension have been introduced; the packing measure and dimension, see [Su], [Tr] and [TT1]. These notions are playing an increasingly prevalent role in various aspects of dynamics and measure theory. Packing measure is a sort of dual of Hausdorff measure in that it is defined in terms of packings rather than coverings. However, in contrast to Hausdorff measure, the usual definition of packing measure requires two limiting procedures, first the construction of a premeasure and then a second standard limiting process to obtain the measure. This makes packing measure somewhat delicate to deal with. The question arises as to whether there is some simpler method for defining packing measure and dimension. In this paper, we find a basic limitation on this possibility. We do this by determining the descriptive set-theoretic complexity of the packing functions. Whereas the Hausdorff dimension function on the space of compact sets is Borel measurable, the packing dimension function is not. On the other hand, we show that the packing dimension functions are measurable with respect to the [sigma]-algebra generated by the analytic sets. Thus, the usual sorts of measurability properties used in connection with Hausdorff measure, for example measures of sections and projections, remain true for packing measure.

  12. Estimation of the two-dimensional power spectral density of spatial fluctuation in terrestrial gamma-ray dose rate

    International Nuclear Information System (INIS)

    Minato, Susumu

    2000-01-01

    The multiple regression analysis done for 50 sets of data of natural terrestrial gamma-ray dose rates collected from different sites of the world led to an empirical formula for the variance of the data as a function of mean value and area. The mean values and areas studied in this paper range from 10 to 100 (nGy/h) and from 10 -3 to 10 7 (km 2 ), respectively. For an isotropic field of fluctuation, a two-dimensional power spectral density (2D PSD) was derived theoretically from the above mentioned empirical formula in a form of S(k)=0.952 x 10 -3 m 2.02 k -2.36 , where k (cycles/km) and m (nGy/h) are the wave number and the mean, respectively. The validity of the estimated 2D PSD was confirmed by comparing with PSDs obtained by the following two methods. One is the spatial auto-correlation analysis for several sets of randomly distributed 2D data consisting of more than 170 samples taken through ground surveys. The other is the direct 2D Fourier transform for two sets of 100 x 100 data matrix picked up from a dose rate map produced through airborne surveys. (author)

  13. Advanced spectral processing of broadband light using acousto-optic devices with arbitrary transmission functions.

    Science.gov (United States)

    Molchanov, Vladimir Ya; Yushkov, Konstantin B

    2014-06-30

    In the paper, we developed a dispersive method for transmission function synthesis of collinear and quasi-collinear acousto-optic tunable filters. General theoretical consideration was performed, and modelling was made for broadband and narrowband signals. Experimental results on spectral shaping of femtosecond laser emission were obtained. Binary spectral encoding of broadband emission was demonstrated.

  14. Enkephalins: Raman spectral analysis and comparison as function of pH 1-13

    DEFF Research Database (Denmark)

    Abdali, Salim; Refstrup, Pia; Nielsen, O.F.

    2003-01-01

    Raman spectral studies are carried out on Leu- and Met-enkephalin as a function of the pH value in the range of 1-13. The molecules are dissolved in KCI solvent and the pH is controlled at each value. Spectral analyses reveal the dependence of the structural conformation on the pH, and a comparis...

  15. Fermionic spectral functions in backreacting p-wave superconductors at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Giordano, G.L.; Grandi, N.E.; Lugo, A.R. [Instituto de Física de La Plata - CONICET & Departamento de Física - UNLP,C.C. 67, 1900 La Plata (Argentina)

    2017-04-14

    We investigate the spectral function of fermions in a p-wave superconducting state, at finite both temperature and gravitational coupling, using the AdS/CFT correspondence and extending previous research. We found that, for any coupling below a critical value, the system behaves as its zero temperature limit. By increasing the coupling, the “peak-dip-hump” structure that characterizes the spectral function at fixed momenta disappears. In the region where the normal/superconductor phase transition is first order, the presence of a non-zero order parameter is reflected in the absence of rotational symmetry in the fermionic spectral function at the critical temperature.

  16. Postfragmentation density function for bacterial aggregates in laminar flow.

    Science.gov (United States)

    Byrne, Erin; Dzul, Steve; Solomon, Michael; Younger, John; Bortz, David M

    2011-04-01

    The postfragmentation probability density of daughter flocs is one of the least well-understood aspects of modeling flocculation. We use three-dimensional positional data of Klebsiella pneumoniae bacterial flocs in suspension and the knowledge of hydrodynamic properties of a laminar flow field to construct a probability density function of floc volumes after a fragmentation event. We provide computational results which predict that the primary fragmentation mechanism for large flocs is erosion. The postfragmentation probability density function has a strong dependence on the size of the original floc and indicates that most fragmentation events result in clumps of one to three bacteria eroding from the original floc. We also provide numerical evidence that exhaustive fragmentation yields a limiting density inconsistent with the log-normal density predicted in the literature, most likely due to the heterogeneous nature of K. pneumoniae flocs. To support our conclusions, artificial flocs were generated and display similar postfragmentation density and exhaustive fragmentation. ©2011 American Physical Society

  17. The method of separation for evolutionary spectral density estimation of multi-variate and multi-dimensional non-stationary stochastic processes

    KAUST Repository

    Schillinger, Dominik

    2013-07-01

    The method of separation can be used as a non-parametric estimation technique, especially suitable for evolutionary spectral density functions of uniformly modulated and strongly narrow-band stochastic processes. The paper at hand provides a consistent derivation of method of separation based spectrum estimation for the general multi-variate and multi-dimensional case. The validity of the method is demonstrated by benchmark tests with uniformly modulated spectra, for which convergence to the analytical solution is demonstrated. The key advantage of the method of separation is the minimization of spectral dispersion due to optimum time- or space-frequency localization. This is illustrated by the calibration of multi-dimensional and multi-variate geometric imperfection models from strongly narrow-band measurements in I-beams and cylindrical shells. Finally, the application of the method of separation based estimates for the stochastic buckling analysis of the example structures is briefly discussed. © 2013 Elsevier Ltd.

  18. Relationship of Quantum Entanglement to Density Functional Theory

    OpenAIRE

    Rajagopal, A. K.; Rendell, R. W.

    2005-01-01

    The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is...

  19. Determining the von Mises stress power spectral density for frequency domain fatigue analysis including out-of-phase stress components

    Science.gov (United States)

    Bonte, M. H. A.; de Boer, A.; Liebregts, R.

    2007-04-01

    This paper provides a new formula to take into account phase differences in the determination of an equivalent von Mises stress power spectral density (PSD) from multiple random inputs. The obtained von Mises PSD can subsequently be used for fatigue analysis. The formula was derived for use in the commercial vehicle business and was implemented in combination with Finite Element software to predict and analyse fatigue failure in the frequency domain.

  20. On the influence of density and temperature fluctuations on the formation of spectral lines in stellar atmospheres

    International Nuclear Information System (INIS)

    Stahlberg, J.

    1985-01-01

    A method taking into account the influence of temperature and density fluctuations generated by the velocity field in stellar atmospheres on the formation of spectral lines is presented. The influenced line profile is derived by exchanging the values in a static atmosphere by a mean value and a fluctuating one. The correlations are calculated with the help of the well-know hydrodynamic eqs. It results, that in normal stellar atmospheres the visual lines are only very weakly influenced by such fluctuations due to the small values of the gradients of the pressure and density and of the velocity dispersion. (author)

  1. Dielectric Screening Meets Optimally Tuned Density Functionals.

    Science.gov (United States)

    Kronik, Leeor; Kümmel, Stephan

    2018-04-17

    A short overview of recent attempts at merging two independently developed methods is presented. These are the optimal tuning of a range-separated hybrid (OT-RSH) functional, developed to provide an accurate first-principles description of the electronic structure and optical properties of gas-phase molecules, and the polarizable continuum model (PCM), developed to provide an approximate but computationally tractable description of a solvent in terms of an effective dielectric medium. After a brief overview of the OT-RSH approach, its combination with the PCM as a potentially accurate yet low-cost approach to the study of molecular assemblies and solids, particularly in the context of photocatalysis and photovoltaics, is discussed. First, solvated molecules are considered, with an emphasis on the challenge of balancing eigenvalue and total energy trends. Then, it is shown that the same merging of methods can also be used to study the electronic and optical properties of molecular solids, with a similar discussion of the pros and cons. Tuning of the effective scalar dielectric constant as one recent approach that mitigates some of the difficulties in merging the two approaches is considered. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Modeling and identification of ARMG models for stochastic processes: application to on-line computation of the power spectral density

    International Nuclear Information System (INIS)

    Zwingelstein, Gilles; Thabet, Gabriel.

    1977-01-01

    Control algorithms for components of nuclear power plants are currently based on external diagnostic methods. Modeling and identification techniques for autoregressive moving average models (ARMA) for stochastic processes are described. The identified models provide a means of estimating the power spectral density with improved accuracy and computer time compared with the classical methods. They are particularly will suited for on-line estimation of the power spectral density. The observable stochastic process y (t) is modeled assuming that it is the output of a linear filter driven by Gaussian while noise w (t). Two identification schemes were tested to find the orders m and n of the ARMA (m,n) models and to estimate the parameters of the recursion equation relating the input and output signals. The first scheme consists in transforming the ARMA model to an autoregressive model. The parameters of this AR model are obtained using least squares estimation techniques. The second scheme consists in finding the parameters of the ARMA by nonlinear programming techniques. The power spectral density of y(t) is instantaneously deduced from these ARMA models [fr

  3. Real photon spectral weight functions, imaginary part of vacuum polarization and electromagnetic vertices

    International Nuclear Information System (INIS)

    Chahine, C.; College de France, 75 - Paris. Lab. de Physique Corpusculaire)

    1978-02-01

    The concept of a real photon spectral weight function for any cross-section involving charged particles is introduced as a simple approximation taking into account the soft part of photon emission to all orders in perturbation theory. The spectral weight function replaces the energy-momentum conservation delta function in the elastic cross-section. The spectral weight function is computed in closed form in space-time and in the peaking approximation in momentum space. The spectral weight function description is applied to the imaginary part of vacuum polarization ImPI and to electron-proton scattering. A spectral representation for ImPI is derived and its content compared with the known fourth order result, showing in particular the identity of the soft and peaking approximations in lowest order. The virtual photon radiative corrections are discussed in part, with emphasis on the threshold behavior of the vertex functions. A relativistic generalization of the electric non-relativistic vertex function is given, whose asymptotic behavior is approppriate to use in conjuction with the spectral weight function

  4. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

  5. Herschel/HIFI spectral line survey of the Orion Bar. Temperature and density differentiation near the PDR surface

    Science.gov (United States)

    Nagy, Z.; Choi, Y.; Ossenkopf-Okada, V.; van der Tak, F. F. S.; Bergin, E. A.; Gerin, M.; Joblin, C.; Röllig, M.; Simon, R.; Stutzki, J.

    2017-03-01

    Context. Photon dominated regions (PDRs) are interfaces between the mainly ionized and mainly molecular material around young massive stars. Analysis of the physical and chemical structure of such regions traces the impact of far-ultraviolet radiation of young massive stars on their environment. Aims: We present results on the physical and chemical structure of the prototypical high UV-illumination edge-on Orion Bar PDR from an unbiased spectral line survey with a wide spectral coverage which includes lines of many important gas coolants such as [Cii], [Ci], and CO and other key molecules such as H2CO, H2O, HCN, HCO+, and SO. Methods: A spectral scan from 480-1250 GHz and 1410-1910 GHz at 1.1 MHz resolution was obtained by the HIFI instrument on board the Herschel Space Observatory. We obtained physical parameters for the observed molecules. For molecules with multiple transitions we used rotational diagrams to obtain excitation temperatures and column densities. For species with a single detected transition we used an optically thin LTE approximation. In the case of species with available collisional rates, we also performed a non-LTE analysis to obtain kinetic temperatures, H2 volume densities, and column densities. Results: About 120 lines corresponding to 29 molecules (including isotopologues) have been detected in the Herschel/HIFI line survey, including 11 transitions of CO, 7 transitions of 13CO, 6 transitions of C18O, 10 transitions of H2CO, and 6 transitions of H2O. The rotational temperatures are in the range between 22 and 146 K and the column densities are in the range between 1.8 × 1012 cm-2 and 4.5 × 1017 cm-2. For species with at least three detected transitions and available collisional excitation rates we derived a best fit kinetic temperature and H2 volume density. Most species trace kinetic temperatures in the range between 100 and 150 K and H2 volume densities in the range between 105 and 106 cm-3. The species with temperatures and

  6. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  7. Continuation of probability density functions using a generalized Lyapunov approach

    NARCIS (Netherlands)

    Baars, S.; Viebahn, J. P.; Mulder, T. E.; Kuehn, C.; Wubs, F. W.; Dijkstra, H. A.

    2017-01-01

    Techniques from numerical bifurcation theory are very useful to study transitions between steady fluid flow patterns and the instabilities involved. Here, we provide computational methodology to use parameter continuation in determining probability density functions of systems of stochastic partial

  8. Density Functional Calculations of Solid State Heats of Formation

    National Research Council Canada - National Science Library

    Politzer, Peter

    1999-01-01

    It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...

  9. Dynamical density functional theory for dense atomic liquids

    International Nuclear Information System (INIS)

    Archer, A J

    2006-01-01

    Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids

  10. Function of Maximal Microvessel Density in Breast Tumor Metastasis

    National Research Council Canada - National Science Library

    McLeskey, Sandra

    2000-01-01

    .... These data are gained by quantitating the number of microvessels in "hot spots" of high-density tumor vasculature, implying that such hot spots have functional significance in the process of metastasis...

  11. Temperature-dependent dielectric function of germanium in the UV–vis spectral range: A first-principles study

    International Nuclear Information System (INIS)

    Yang, J.Y.; Liu, L.H.; Tan, J.Y.

    2014-01-01

    The study of temperature dependence of thermophysical parameter dielectric function is key to understanding thermal radiative transfer in high-temperature environments. Limited by self-radiation and thermal oxidation, however, it is difficult to directly measure the high-temperature dielectric function of solids with present experimental technologies. In this work, we implement two first-principles methods, the ab initio molecular dynamics (AIMD) and density functional perturbation theory (DFPT), to study the temperature dependence of dielectric function of germanium (Ge) in the UV–vis spectral range in order to provide data of high-temperature dielectric function for radiative transfer study in high-temperature environments. Both the two methods successfully predict the temperature dependence of dielectric function of Ge. Moreover, the good agreement between the calculated results of the AIMD approach and experimental data at 825 K enables us to predict the high-temperature dielectric function of Ge with the AIMD method in the UV–vis spectral range. - Highlights: • The temperature dependence of dielectric function of germanium (Ge) is investigated with two first-principles methods. • The temperature effect on dielectric function of Ge is discussed. • The high-temperature dielectric function of Ge is predicted

  12. A classical density functional theory of ionic liquids.

    Science.gov (United States)

    Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

    2011-04-28

    We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

  13. Constraints on parton density functions from D0

    Energy Technology Data Exchange (ETDEWEB)

    Hays, Jonathan M.; /Imperial Coll., London

    2008-04-01

    Five recent results from D0 which either impact or have the potential to impact on uncertainties in parton density functions are presented. Many analyses at D0 are sensitive to the modeling of the partonic structure of the proton. When theoretical and experimental uncertainties are well controlled there exists the possibility for additional constraints on parton density functions (PDF). Five measurements are presented which either have already been included in global parton fits or have the potential to contribute in the future.

  14. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  15. Study on spectral entropy of two-phase flow density wave instability

    International Nuclear Information System (INIS)

    Zhang Zuoyi

    1992-05-01

    By using mathematic proof, spectral entropy calculations for simple examples and a practical two-phase flow system, it has been proved that under the same stochastic input, the output spectral entropy of a stable linear system is in maximum, while for an unstable linear system, its entropy is in relative lower level. Because the spectral entropy describes the output uncertainty of a system and the second law of thermodynamics rules the direction of natural tendency, the spontaneous process can develop only toward the direction of uncertainty increasing, and the opposite is impossible. It seems that the physical mechanism of the stability of a system can be explained as following: Any deviation from its original state of a stable system will reduce the spectral entropy and violate the natural tendency so that the system will return to original state. On the contrary, the deviation from its original state of an unstable system will increase the spectral entropy that will enhance the deviation and the system will be further away from its original state

  16. Universality of many-body two-nucleon momentum distributions: Correlated nucleon spectral function of complex nuclei

    Science.gov (United States)

    Ciofi degli Atti, Claudio; Morita, Hiko

    2017-12-01

    -independent character. By exploiting the factorization property, it is found that the correlated part of the spectral function can be expressed in terms of a convolution formula depending upon the many-body relative and c.m. momentum distributions of a nucleon pair. Conclusions: The obtained convolution spectral function of the three-nucleon systems, featuring both two-and three-nucleon short-range correlations, perfectly agrees in a wide range of momentum and removal energy with the ab initio spectral function, whereas in the case of complex nuclei the integral of the obtained spectral functions (the momentum sum rule) reproduces with high accuracy the high-momentum part of the one-nucleon momentum distribution, obtained independently from the Fourier transform of the nondiagonal one-body density matrix. Thus, the convolution spectral function we have obtained appears to indeed be a realistic microscopic, parameter-free quantity governed by the features of the underlying two-nucleon interactions.

  17. Density functional theory for polymeric systems in 2D

    International Nuclear Information System (INIS)

    Słyk, Edyta; Bryk, Paweł; Roth, Roland

    2016-01-01

    We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim’s first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys . 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT. (paper)

  18. Comments on the locality in density-functional theory

    International Nuclear Information System (INIS)

    Lindgren, Ingvar; Salomonson, Sten

    2003-01-01

    The 'locality hypothesis' in density-functional theory (DFT), implying that the functional derivative is equivalent to a multiplicative local function, forms the basis of models of Kohn-Sham type. This has been generally accepted by the community since the advent of the model, and has later been formally proved for a large class of functionals. The hypothesis has recently been questioned by Nesbet [Phys. Rev. A 58, R12 (1998) and Phys. Rev. A 65, 010502 (2001)], who claims that it fails for the kinetic-energy functional for a system with more than two noninteracting electrons with a nondegenerate ground state. This conclusion has been questioned by Gal [Phys. Rev. A 62, 044501 (2000)] and by Holas and March [Phys. Rev. A 64, 016501 (2001)]. We claim that the arguments of Nesbet are incorrect, since the orbital functional used for the kinetic energy is not a unique functional of the total density in the domain of unnormalized orbitals. We have demonstrated that with a proper definition of the kinetic energy, which is a unique density functional also in the unnormalized region, the derivative can be represented by a single local multiplicative function for all v-representable densities. Therefore, we consider the controversy connected with the issue raised by Nesbet as resolved. We believe that the proof of the differentiability given here can be extended to larger groups of DFT functionals, and works along these lines are in progress

  19. Comment on 'Kinetic energy as a density functional'

    International Nuclear Information System (INIS)

    Holas, A.; March, N.H.

    2002-01-01

    In a recent paper, Nesbet [Phys. Rev. A 65, 010502(R) (2001)] has proposed dropping ''the widespread but unjustified assumption that the existence of a ground-state density functional for the kinetic energy, T s [ρ], of an N-electron system implies the existence of a density-functional derivative, δT s [ρ]/δρ(r), equivalent to a local potential function,'' because, according to his arguments, this derivative 'has the mathematical character of a linear operator that acts on orbital wave functions'. Our Comment demonstrates that the statement called by Nesbet an 'unjustified assumption' happens, in fact, to be a rigorously proven theorem. Therefore, his previous conclusions stemming from his different view of this derivative, which undermined the foundations of density-functional theory, can be discounted

  20. Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems

    Czech Academy of Sciences Publication Activity Database

    Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel

    2007-01-01

    Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  1. Uniform magnetic fields in density-functional theory

    Science.gov (United States)

    Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

    2018-01-01

    We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

  2. Calculus of the Power Spectral Density of Ultra Wide Band Pulse Position Modulation Signals Coded with Totally Flipped Code

    Directory of Open Access Journals (Sweden)

    DURNEA, T. N.

    2009-02-01

    Full Text Available UWB-PPM systems were noted to have a power spectral density (p.s.d. consisting of a continuous portion and a line spectrum, which is composed of energy components placed at discrete frequencies. These components are the major source of interference to narrowband systems operating in the same frequency interval and deny harmless coexistence of UWB-PPM and narrowband systems. A new code denoted as Totally Flipped Code (TFC is applied to them in order to eliminate these discrete spectral components. The coded signal transports the information inside pulse position and will have the amplitude coded to generate a continuous p.s.d. We have designed the code and calculated the power spectral density of the coded signals. The power spectrum has no discrete components and its envelope is largely flat inside the bandwidth with a maximum at its center and a null at D.C. These characteristics make this code suited for implementation in the UWB systems based on PPM-type modulation as it assures a continuous spectrum and keeps PPM modulation performances.

  3. Increasing the Accuracy of Mapping Urban Forest Carbon Density by Combining Spatial Modeling and Spectral Unmixing Analysis

    Directory of Open Access Journals (Sweden)

    Hua Sun

    2015-11-01

    Full Text Available Accurately mapping urban vegetation carbon density is challenging because of complex landscapes and mixed pixels. In this study, a novel methodology was proposed that combines a linear spectral unmixing analysis (LSUA with a linear stepwise regression (LSR, a logistic model-based stepwise regression (LMSR and k-Nearest Neighbors (kNN, to map the forest carbon density of Shenzhen City of China, using Landsat 8 imagery and sample plot data collected in 2014. The independent variables that contributed to statistically significantly improving the fit of a model to data and reducing the sum of squared errors were first selected from a total of 284 spectral variables derived from the image bands. The vegetation fraction from LSUA was then added as an independent variable. The results obtained using cross-validation showed that: (1 Compared to the methods without the vegetation information, adding the vegetation fraction increased the accuracy of mapping carbon density by 1%–9.3%; (2 As the observed values increased, the LSR and kNN residuals showed overestimates and underestimates for the smaller and larger observations, respectively, while LMSR improved the systematical over and underestimations; (3 LSR resulted in illogically negative and unreasonably large estimates, while KNN produced the greatest values of root mean square error (RMSE. The results indicate that combining the spatial modeling method LMSR and the spectral unmixing analysis LUSA, coupled with Landsat imagery, is most promising for increasing the accuracy of urban forest carbon density maps. In addition, this method has considerable potential for accurate, rapid and nondestructive prediction of urban and peri-urban forest carbon stocks with an acceptable level of error and low cost.

  4. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  5. Wigner Function of Density Operator for Negative Binomial Distribution

    International Nuclear Information System (INIS)

    Xu Xinglei; Li Hongqi

    2008-01-01

    By using the technique of integration within an ordered product (IWOP) of operator we derive Wigner function of density operator for negative binomial distribution of radiation field in the mixed state case, then we derive the Wigner function of squeezed number state, which yields negative binomial distribution by virtue of the entangled state representation and the entangled Wigner operator

  6. Bayesian error estimation in density-functional theory

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund

    2005-01-01

    We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...

  7. Higher-accuracy van der Waals density functional

    DEFF Research Database (Denmark)

    Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu

    2010-01-01

    We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy...

  8. Spectral transformation chains and some new biorthogonal rational functions

    International Nuclear Information System (INIS)

    Spiridonov, V.

    2000-01-01

    A discrete-time chain, associated with the generalized eigenvalue problem for two Jacobi matrices, is derived. Various discrete and continuous symmetries of this integrable equation are revealed. A class of its rational, elementary and elliptic function solutions, appearing from a similarity reduction, are constructed. The latter lead to large families of biorthogonal rational functions based upon the very-well-posed balanced hypergeometric series of three types: the standard hypergeometric series 9 F 8 , basic series 10 φ 9 and its elliptic analogue 10 E 9 . For an important subclass of the elliptic biorthogonal rational functions the weight function and normalization constants are determined explicitly. (orig.)

  9. Auditory sensitivity to spectral modulation phase reversal as a function of modulation depth.

    Science.gov (United States)

    Buss, Emily; Grose, John

    2018-01-01

    The present study evaluated auditory sensitivity to spectral modulation by determining the modulation depth required to detect modulation phase reversal. This approach may be preferable to spectral modulation detection with a spectrally flat standard, since listeners appear unable to perform the task based on the detection of temporal modulation. While phase reversal thresholds are often evaluated by holding modulation depth constant and adjusting modulation rate, holding rate constant and adjusting modulation depth supports rate-specific assessment of modulation processing. Stimuli were pink noise samples, filtered into seven octave-wide bands (0.125-8 kHz) and spectrally modulated in dB. Experiment 1 measured performance as a function of modulation depth to determine appropriate units for adaptive threshold estimation. Experiment 2 compared thresholds in dB for modulation detection with a flat standard and modulation phase reversal; results supported the idea that temporal cues were available at high rates for the former but not the latter. Experiment 3 evaluated spectral modulation phase reversal thresholds for modulation that was restricted to either one or two neighboring bands. Flanking bands of unmodulated noise had a larger detrimental effect on one-band than two-band targets. Thresholds for high-rate modulation improved with increasing carrier frequency up to 2 kHz, whereas low-rate modulation appeared more consistent across frequency, particularly in the two-band condition. Experiment 4 measured spectral weights for spectral modulation phase reversal detection and found higher weights for bands in the spectral center of the stimulus than for the lowest (0.125 kHz) or highest (8 kHz) band. Experiment 5 compared performance for highly practiced and relatively naïve listeners, and found weak evidence of a larger practice effect at high than low spectral modulation rates. These results provide preliminary data for a task that may provide a better estimate of

  10. Optimal Bandwidth Selection for Kernel Density Functionals Estimation

    Directory of Open Access Journals (Sweden)

    Su Chen

    2015-01-01

    Full Text Available The choice of bandwidth is crucial to the kernel density estimation (KDE and kernel based regression. Various bandwidth selection methods for KDE and local least square regression have been developed in the past decade. It has been known that scale and location parameters are proportional to density functionals ∫γ(xf2(xdx with appropriate choice of γ(x and furthermore equality of scale and location tests can be transformed to comparisons of the density functionals among populations. ∫γ(xf2(xdx can be estimated nonparametrically via kernel density functionals estimation (KDFE. However, the optimal bandwidth selection for KDFE of ∫γ(xf2(xdx has not been examined. We propose a method to select the optimal bandwidth for the KDFE. The idea underlying this method is to search for the optimal bandwidth by minimizing the mean square error (MSE of the KDFE. Two main practical bandwidth selection techniques for the KDFE of ∫γ(xf2(xdx are provided: Normal scale bandwidth selection (namely, “Rule of Thumb” and direct plug-in bandwidth selection. Simulation studies display that our proposed bandwidth selection methods are superior to existing density estimation bandwidth selection methods in estimating density functionals.

  11. Density Functional Theory and Materials Modeling at Atomistic Length Scales

    Directory of Open Access Journals (Sweden)

    Swapan K. Ghosh

    2002-04-01

    Full Text Available Abstract: We discuss the basic concepts of density functional theory (DFT as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential, the exact functional form of which is unknown. One therefore approximates the exchange-correlation potential for quantum systems and the excess free energy density functional or the direct correlation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are highlighted.

  12. Asymptotic Expansions of Generalized Nevanlinna Functions and their Spectral Properties

    NARCIS (Netherlands)

    Derkach, Vladimir; Hassi, Seppo; de Snoo, Hendrik

    2007-01-01

    Asymptotic expansions of generalized Nevanlinna functions Q are investigated by means of a factorization model involving a part of the generalized zeros and poles of nonpositive type of the function Q. The main results in this paper arise from the explicit construction of maximal Jordan chains in

  13. Multiscale finite element methods for high-contrast problems using local spectral basis functions

    KAUST Repository

    Efendiev, Yalchin

    2011-02-01

    In this paper we study multiscale finite element methods (MsFEMs) using spectral multiscale basis functions that are designed for high-contrast problems. Multiscale basis functions are constructed using eigenvectors of a carefully selected local spectral problem. This local spectral problem strongly depends on the choice of initial partition of unity functions. The resulting space enriches the initial multiscale space using eigenvectors of local spectral problem. The eigenvectors corresponding to small, asymptotically vanishing, eigenvalues detect important features of the solutions that are not captured by initial multiscale basis functions. Multiscale basis functions are constructed such that they span these eigenfunctions that correspond to small, asymptotically vanishing, eigenvalues. We present a convergence study that shows that the convergence rate (in energy norm) is proportional to (H/Λ*)1/2, where Λ* is proportional to the minimum of the eigenvalues that the corresponding eigenvectors are not included in the coarse space. Thus, we would like to reach to a larger eigenvalue with a smaller coarse space. This is accomplished with a careful choice of initial multiscale basis functions and the setup of the eigenvalue problems. Numerical results are presented to back-up our theoretical results and to show higher accuracy of MsFEMs with spectral multiscale basis functions. We also present a hierarchical construction of the eigenvectors that provides CPU savings. © 2010.

  14. Spectral zeta function and non-perturbative effects in ABJM Fermi-gas

    International Nuclear Information System (INIS)

    Hatsuda, Yasuyuki

    2015-03-01

    The exact partition function in ABJM theory on three-sphere can be regarded as a canonical partition function of a non-interacting Fermi-gas with an unconventional Hamiltonian. All the information on the partition function is encoded in the discrete spectrum of this Hamiltonian. We explain how (quantum mechanical) non-perturbative corrections in the Fermi-gas system appear from a spectral consideration. Basic tools in our analysis are a Mellin-Barnes type integral representation and a spectral zeta function. From a consistency with known results, we conjecture that the spectral zeta function in the ABJM Fermi-gas has an infinite number of ''non-perturbative'' poles, which are invisible in the semi-classical expansion of the Planck constant. We observe that these poles indeed appear after summing up perturbative corrections. As a consequence, the perturbative resummation of the spectral zeta function causes non-perturbative corrections to the grand canonical partition function. We also present another example associated with a spectral problem in topological string theory. A conjectured non-perturbative free energy on the resolved conifold is successfully reproduced in this framework.

  15. Rydberg energies using excited state density functional theory

    International Nuclear Information System (INIS)

    Cheng, C.-L.; Wu Qin; Van Voorhis, Troy

    2008-01-01

    We utilize excited state density functional theory (eDFT) to study Rydberg states in atoms. We show both analytically and numerically that semilocal functionals can give quite reasonable Rydberg energies from eDFT, even in cases where time dependent density functional theory (TDDFT) fails catastrophically. We trace these findings to the fact that in eDFT the Kohn-Sham potential for each state is computed using the appropriate excited state density. Unlike the ground state potential, which typically falls off exponentially, the sequence of excited state potentials has a component that falls off polynomially with distance, leading to a Rydberg-type series. We also address the rigorous basis of eDFT for these systems. Perdew and Levy have shown using the constrained search formalism that every stationary density corresponds, in principle, to an exact stationary state of the full many-body Hamiltonian. In the present context, this means that the excited state DFT solutions are rigorous as long as they deliver the minimum noninteracting kinetic energy for the given density. We use optimized effective potential techniques to show that, in some cases, the eDFT Rydberg solutions appear to deliver the minimum kinetic energy because the associated density is not pure state v-representable. We thus find that eDFT plays a complementary role to constrained DFT: The former works only if the excited state density is not the ground state of some potential while the latter applies only when the density is a ground state density.

  16. On Improving Density Estimators which are not Bona Fide Functions

    OpenAIRE

    Gajek, Leslaw

    1986-01-01

    In order to improve the rate of decrease of the IMSE for nonparametric kernel density estimators with nonrandom bandwidth beyond $O(n^{-4/5})$ all current methods must relax the constraint that the density estimate be a bona fide function, that is, be nonnegative and integrate to one. In this paper we show how to achieve similar improvement without relaxing any of these constraints. The method can also be applied for orthogonal series, adaptive orthogonal series, spline, jackknife, and other ...

  17. Spectral Analysis of Traffic Functions in Urban Areas

    Directory of Open Access Journals (Sweden)

    Florin Nemtanu

    2015-12-01

    Full Text Available The paper is focused on the Fourier transform application in urban traffic analysis and the use of said transform in traffic decomposition. The traffic function is defined as traffic flow generated by different categories of traffic participants. A Fourier analysis was elaborated in terms of identifying the main traffic function components, called traffic sub-functions. This paper presents the results of the method being applied in a real case situation, that is, an intersection in the city of Bucharest where the effect of a bus line was analysed. The analysis was done using different time scales, while three different traffic functions were defined to demonstrate the theoretical effect of the proposed method of analysis. An extension of the method is proposed to be applied in urban areas, especially in the areas covered by predictive traffic control.

  18. Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

    Science.gov (United States)

    Soirat, Arnaud J. A.

    Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

  19. The problem of the universal density functional and the density matrix functional theory

    NARCIS (Netherlands)

    Bobrov, V.B.; Trigger, S.A.

    2013-01-01

    The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the

  20. Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach

    Science.gov (United States)

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

    2017-08-01

    Background: The central depression of nucleonic density, i.e., a reduction of density in the nuclear interior, has been attributed to many factors. For instance, bubble structures in superheavy nuclei are believed to be due to the electrostatic repulsion. In light nuclei, the mechanism behind the density reduction in the interior has been discussed in terms of shell effects associated with occupations of s orbits. Purpose: The main objective of this work is to reveal mechanisms behind the formation of central depression in nucleonic densities in light and heavy nuclei. To this end, we introduce several measures of the internal nucleonic density. Through the statistical analysis, we study the information content of these measures with respect to nuclear matter properties. Method: We apply nuclear density functional theory with Skyrme functionals. Using the statistical tools of linear least square regression, we inspect correlations between various measures of central depression and model parameters, including nuclear matter properties. We study bivariate correlations with selected quantities as well as multiple correlations with groups of parameters. Detailed correlation analysis is carried out for 34Si for which a bubble structure has been reported recently, 48Ca, and N =82 , 126, and 184 isotonic chains. Results: We show that the central depression in medium-mass nuclei is very sensitive to shell effects, whereas for superheavy systems it is firmly driven by the electrostatic repulsion. An appreciable semibubble structure in proton density is predicted for 294Og, which is currently the heaviest nucleus known experimentally. Conclusion: Our correlation analysis reveals that the central density indicators in nuclei below 208Pb carry little information on parameters of nuclear matter; they are predominantly driven by shell structure. On the other hand, in the superheavy nuclei there exists a clear relationship between the central nucleonic density and symmetry energy.

  1. Proceedings of RIKEN BNL Research Center Workshop: Understanding QGP through Spectral Functions and Euclidean Correlators (Volume 89)

    International Nuclear Information System (INIS)

    Mocsy, A.; Petreczky, P.

    2008-01-01

    In the past two decades, one of the most important goals of the nuclear physics community has been the production and characterization of the new state of matter--Quark-Gluon Plasma (QGP). Understanding how properties of hadrons change in medium, particularly, the bound state of a very heavy quark and its antiquark, known as quarkonium, as well as determining the transport coefficients is crucial for identifying the properties of QGP and for the understanding of the experimental data from RHIC. On April 23rd, more than sixty physicists from twenty-seven institutions gathered for this three-day topical workshop held at BNL to discuss how to understand the properties of the new state of matter obtained in ultra-relativistic heavy ion collisions (particularly at RHIC-BNL) through spectral functions. In-medium properties of the different particle species and the transport properties of the medium are encoded in spectral functions. The former could yield important signatures of deconfinement and chiral symmetry restoration at high temperatures and densities, while the later are crucial for the understanding of the dynamics of ultra-relativistic heavy ion collisions. Participants at the workshop are experts in various areas of spectral function studies. The workshop encouraged direct exchange of scientific information among experts, as well as between the younger and the more established scientists. The workshops success is evident from the coherent picture that developed of the current understanding of transport properties and in-medium particle properties, illustrated in the current proceedings. The following pages show calculations of meson spectral functions in lattice QCD, as well as implications of these for quarkonia melting/survival in the quark gluon plasma; Lattice calculations of the transport coefficients (shear and bulk viscosities, electric conductivity); Calculation of spectral functions and transport coefficients in field theories using weak coupling

  2. Density functional approach to the many-body problem : Key concepts and exact functionals

    NARCIS (Netherlands)

    van Leeuwen, Robert

    2003-01-01

    We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their differentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear

  3. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    Energy Technology Data Exchange (ETDEWEB)

    Saja, D; Joe, I Hubert; Jayakumar, V S [Department of Physics, Mar Ivanios College, Thiruvananthapuram-695015, Kerala (India)

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA.

  4. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    International Nuclear Information System (INIS)

    Saja, D; Joe, I Hubert; Jayakumar, V S

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA

  5. Bearing failure detection of micro wind turbine via power spectral density analysis for stator current signals spectrum

    Science.gov (United States)

    Mahmood, Faleh H.; Kadhim, Hussein T.; Resen, Ali K.; Shaban, Auday H.

    2018-05-01

    The failure such as air gap weirdness, rubbing, and scrapping between stator and rotor generator arise unavoidably and may cause extremely terrible results for a wind turbine. Therefore, we should pay more attention to detect and identify its cause-bearing failure in wind turbine to improve the operational reliability. The current paper tends to use of power spectral density analysis method of detecting internal race and external race bearing failure in micro wind turbine by estimation stator current signal of the generator. The failure detector method shows that it is well suited and effective for bearing failure detection.

  6. Spectral Data Captures Important Variability Between and Among Species and Functional Types

    Science.gov (United States)

    Townsend, P. A.; Serbin, S. P.; Kingdon, C.; Singh, A.; Couture, J. J.; Gamon, J. A.

    2013-12-01

    Narrowband spectral data in the visible, near and shortwave infrared (400-2500 nm) are being used increasingly in plant ecology to characterize the biochemical, physiological and water status of vegetation, as well as community composition. In particular, spectroscopic data have recently received considerable attention for their capacity to discriminate plants according to functional properties or 'optical types.' Such measurements can be acquired from airborne/satellite remote sensing imagery or field spectrometers and are commonly used to directly estimate or infer properties important to photosynthesis, carbon and water fluxes, nutrient dynamics, phenology, and disturbance. Spectral data therefore represent proxies for measurements that are otherwise time consuming or expensive to make, and - more importantly - provide the opportunity to characterize the spatial and temporal variability of taxonomic or functional groups. We have found that spectral variation within species and functional types can in fact exceed the variation between types. As such, we recommend that the traditional quantification of characteristics defining species and/or functional types must be modified to include the range of variability in those properties. We provide four examples of the importance of spectral data for describing within-species/functional type variation. First, within temperate forests, the spectral properties of foliage vary considerably with canopy position. This variability is strongly related to differences in specific leaf area between shade- and sun-lit leaves, and the resulting differences among leaves in strategies for light harvesting, photosynthesis, and leaf longevity. These results point to the need to better characterize leaf optical properties throughout a canopy, rather than basing the characterization of ecosystem functioning on only the sunlit portion of the canopy crown. Second, we show considerable differences in optical properties of foliage from

  7. Probability density function method for variable-density pressure-gradient-driven turbulence and mixing

    International Nuclear Information System (INIS)

    Bakosi, Jozsef; Ristorcelli, Raymond J.

    2010-01-01

    Probability density function (PDF) methods are extended to variable-density pressure-gradient-driven turbulence. We apply the new method to compute the joint PDF of density and velocity in a non-premixed binary mixture of different-density molecularly mixing fluids under gravity. The full time-evolution of the joint PDF is captured in the highly non-equilibrium flow: starting from a quiescent state, transitioning to fully developed turbulence and finally dissipated by molecular diffusion. High-Atwood-number effects (as distinguished from the Boussinesq case) are accounted for: both hydrodynamic turbulence and material mixing are treated at arbitrary density ratios, with the specific volume, mass flux and all their correlations in closed form. An extension of the generalized Langevin model, originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, is constructed for variable-density pressure-gradient-driven flows. The persistent small-scale anisotropy, a fundamentally 'non-Kolmogorovian' feature of flows under external acceleration forces, is captured by a tensorial diffusion term based on the external body force. The material mixing model for the fluid density, an active scalar, is developed based on the beta distribution. The beta-PDF is shown to be capable of capturing the mixing asymmetry and that it can accurately represent the density through transition, in fully developed turbulence and in the decay process. The joint model for hydrodynamics and active material mixing yields a time-accurate evolution of the turbulent kinetic energy and Reynolds stress anisotropy without resorting to gradient diffusion hypotheses, and represents the mixing state by the density PDF itself, eliminating the need for dubious mixing measures. Direct numerical simulations of the homogeneous Rayleigh-Taylor instability are used for model validation.

  8. Linking density functional and mode coupling models for supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  9. Linking density functional and mode coupling models for supercooled liquids.

    Science.gov (United States)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  10. Kinetic-energy density functional: Atoms and shell structure

    International Nuclear Information System (INIS)

    Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

    1996-01-01

    We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

  11. On the evolution of the density probability density function in strongly self-gravitating systems

    International Nuclear Information System (INIS)

    Girichidis, Philipp; Konstandin, Lukas; Klessen, Ralf S.; Whitworth, Anthony P.

    2014-01-01

    The time evolution of the probability density function (PDF) of the mass density is formulated and solved for systems in free-fall using a simple approximate function for the collapse of a sphere. We demonstrate that a pressure-free collapse results in a power-law tail on the high-density side of the PDF. The slope quickly asymptotes to the functional form P V (ρ)∝ρ –1.54 for the (volume-weighted) PDF and P M (ρ)∝ρ –0.54 for the corresponding mass-weighted distribution. From the simple approximation of the PDF we derive analytic descriptions for mass accretion, finding that dynamically quiet systems with narrow density PDFs lead to retarded star formation and low star formation rates (SFRs). Conversely, strong turbulent motions that broaden the PDF accelerate the collapse causing a bursting mode of star formation. Finally, we compare our theoretical work with observations. The measured SFRs are consistent with our model during the early phases of the collapse. Comparison of observed column density PDFs with those derived from our model suggests that observed star-forming cores are roughly in free-fall.

  12. Density functional and many-body theories of Hydrogen plasmas

    International Nuclear Information System (INIS)

    Perrot, F.; Dharma-Wardana, M.W.C.

    1983-11-01

    This work is an attempt to go beyond the standard description of hot condensed matter using the well-known ''average atom model''. The first part describes a static model using ''Density functional theory'' to calculate self-consistent coupled electron and ion density profiles of the plasma not restricted to a single average atomic sphere. In a second part, the results are used as ingredients for a many-body approach to electronic properties: the one-particle Green-function self-energy is calculated, from which shifted levels, populations and level-widths are deduced. Results for the Hydrogen plasma are reported, with emphasis on the 1s bound state

  13. On Farmer's line, probability density functions, and overall risk

    International Nuclear Information System (INIS)

    Munera, H.A.; Yadigaroglu, G.

    1986-01-01

    Limit lines used to define quantitative probabilistic safety goals can be categorized according to whether they are based on discrete pairs of event sequences and associated probabilities, on probability density functions (pdf's), or on complementary cumulative density functions (CCDFs). In particular, the concept of the well-known Farmer's line and its subsequent reinterpretations is clarified. It is shown that Farmer's lines are pdf's and, therefore, the overall risk (defined as the expected value of the pdf) that they represent can be easily calculated. It is also shown that the area under Farmer's line is proportional to probability, while the areas under CCDFs are generally proportional to expected value

  14. The use of perturbation theory in density-functional theory

    International Nuclear Information System (INIS)

    Goerling, A.

    1996-01-01

    Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

  15. Infinite-component conformal fields. Spectral representation of the two-point function

    International Nuclear Information System (INIS)

    Zaikov, R.P.; Tcholakov, V.

    1975-01-01

    The infinite-component conformal fields (with respect to the stability subgroup) are considered. The spectral representation of the conformally invariant two-point function is obtained. This function is nonvanishing as/lso for one ''fundamental'' and one infinite-component field

  16. Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

    Science.gov (United States)

    Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

    2014-09-01

    We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

  17. Linear density response function in the projector augmented wave method

    DEFF Research Database (Denmark)

    Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

    2011-01-01

    We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

  18. Spectral velocity estimation using autocorrelation functions for sparse data sets

    DEFF Research Database (Denmark)

    2006-01-01

    The distribution of velocities of blood or tissue is displayed using ultrasound scanners by finding the power spectrum of the received signal. This is currently done by making a Fourier transform of the received signal and then showing spectra in an M-mode display. It is desired to show a B......-mode image for orientation, and data for this has to acquired interleaved with the flow data. The power spectrum can be calculated from the Fourier transform of the autocorrelation function Ry (k), where its span of lags k is given by the number of emission N in the data segment for velocity estimation...

  19. Magnetic behavior study of samarium nitride using density functional theory

    Science.gov (United States)

    Som, Narayan N.; Mankad, Venu H.; Dabhi, Shweta D.; Patel, Anjali; Jha, Prafulla K.

    2018-02-01

    In this work, the state-of-art density functional theory is employed to study the structural, electronic and magnetic properties of samarium nitride (SmN). We have performed calculation for both ferromagnetic and antiferromagnetic states in rock-salt phase. The calculated results of optimized lattice parameter and magnetic moment agree well with the available experimental and theoretical values. From energy band diagram and electronic density of states, we observe a half-metallic behaviour in FM phase of rock salt SmN in while metallicity in AFM I and AFM III phases. We present and discuss our current understanding of the possible half-metallicity together with the magnetic ordering in SmN. The calculated phonon dispersion curves shows dynamical stability of the considered structures. The phonon density of states and Eliashberg functional have also been analysed to understand the superconductivity in SmN.

  20. KIDS Nuclear Energy Density Functional: 1st Application in Nuclei

    Science.gov (United States)

    Gil, Hana; Papakonstantinou, Panagiota; Hyun, Chang Ho; Oh, Yongseok

    We apply the KIDS (Korea: IBS-Daegu-Sungkyunkwan) nuclear energy density functional model, which is based on the Fermi momentum expansion, to the study of properties of lj-closed nuclei. The parameters of the model are determined by the nuclear properties at the saturation density and theoretical calculations on pure neutron matter. For applying the model to the study of nuclei, we rely on the Skyrme force model, where the Skyrme force parameters are determined through the KIDS energy density functional. Solving Hartree-Fock equations, we obtain the energies per particle and charge radii of closed magic nuclei, namely, 16O, 28O, 40Ca, 48Ca, 60Ca, 90Zr, 132Sn, and 208Pb. The results are compared with the observed data and further improvement of the model is shortly mentioned.

  1. Validation of the α-μ Model of the Power Spectral Density of GPS Ionospheric Amplitude Scintillation

    Directory of Open Access Journals (Sweden)

    Kelias Oliveira

    2014-01-01

    Full Text Available The α-μ model has become widely used in statistical analyses of radio channels, due to the flexibility provided by its two degrees of freedom. Among several applications, it has been used in the characterization of low-latitude amplitude scintillation, which frequently occurs during the nighttime of particular seasons of high solar flux years, affecting radio signals that propagate through the ionosphere. Depending on temporal and spatial distributions, ionospheric scintillation may cause availability and precision problems to users of global navigation satellite systems. The present work initially stresses the importance of the flexibility provided by α-μ model in comparison with the limitations of a single-parameter distribution for the representation of first-order statistics of amplitude scintillation. Next, it focuses on the statistical evaluation of the power spectral density of ionospheric amplitude scintillation. The formulation based on the α-μ model is developed and validated using experimental data obtained in São José dos Campos (23.1°S; 45.8°W; dip latitude 17.3°S, Brazil, located near the southern crest of the ionospheric equatorial ionization anomaly. These data were collected between December 2001 and January 2002, a period of high solar flux conditions. The results show that the proposed model fits power spectral densities estimated from field data quite well.

  2. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

    2006-01-01

    Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...

  3. Probability-density-function characterization of multipartite entanglement

    International Nuclear Information System (INIS)

    Facchi, P.; Florio, G.; Pascazio, S.

    2006-01-01

    We propose a method to characterize and quantify multipartite entanglement for pure states. The method hinges upon the study of the probability density function of bipartite entanglement and is tested on an ensemble of qubits in a variety of situations. This characterization is also compared to several measures of multipartite entanglement

  4. Graph approach to the gradient expansion of density functionals

    International Nuclear Information System (INIS)

    Kozlowski, P.M.; Nalewajski, R.F.

    1986-01-01

    A graph representation of terms in the gradient expansion of the kinetic energy density functional is presented. They briefly discuss the implications of the virial theorem for the graph structure and relations between possible graphs at a given order of expansion

  5. Applications of Density Functional Theory in Soft Condensed Matter

    Science.gov (United States)

    Löwen, Hartmut

    Applications of classical density functional theory (DFT) to soft matter systems like colloids, liquid crystals and polymer solutions are discussed with a focus on the freezing transition and on nonequilibrium Brownian dynamics. First, after a brief reminder of equilibrium density functional theory, DFT is applied to the freezing transition of liquids into crystalline lattices. In particular, spherical particles with radially symmetric pair potentials will be treated (like hard spheres, the classical one-component plasma or Gaussian-core particles). Second, the DFT will be generalized towards Brownian dynamics in order to tackle nonequilibrium problems. After a general introduction to Brownian dynamics using the complementary Smoluchowski and Langevin pictures appropriate for the dynamics of colloidal suspensions, the dynamical density functional theory (DDFT) will be derived from the Smoluchowski equation. This will be done first for spherical particles (e.g. hard spheres or Gaussian-cores) without hydrodynamic interactions. Then we show how to incorporate hydrodynamic interactions between the colloidal particles into the DDFT framework and compare to Brownian dynamics computer simulations. Third orientational degrees of freedom (rod-like particles) will be considered as well. In the latter case, the stability of intermediate liquid crystalline phases (isotropic, nematic, smectic-A, plastic crystals etc) can be predicted. Finally, the corresponding dynamical extension of density functional theory towards orientational degrees of freedom is proposed and the collective behaviour of "active" (self-propelled) Brownian particles is briefly discussed.

  6. A density functional study on the adsorption of hydrogen molecule

    Indian Academy of Sciences (India)

    An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...

  7. A density functional theory-based chemical potential equalisation

    Indian Academy of Sciences (India)

    A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few ...

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

    Indian Academy of Sciences (India)

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

  9. Density functional theory, natural bond orbital and quantum theory of ...

    Indian Academy of Sciences (India)

    Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes. XIQIAN NIU, ZHENGGUO HUANG. ∗. , LINGLING MA, TINGTING SHEN and LINGFEI GUO. Tianjin Key Laboratory of Structure and Performance for ...

  10. Energy density functional analysis of shape coexistence in 44S

    International Nuclear Information System (INIS)

    Li, Z. P.; Yao, J. M.; Vretenar, D.; Nikšić, T.; Meng, J.

    2012-01-01

    The structure of low-energy collective states in the neutron-rich nucleus 44 S is analyzed using a microscopic collective Hamiltonian model based on energy density functionals (EDFs). The calculated triaxial energy map, low-energy spectrum and corresponding probability distributions indicate a coexistence of prolate and oblate shapes in this nucleus.

  11. Benchmarking Density Functionals for Chemical Bonds of Gold

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly, hundreds of studies apply density functionals to study chemical bonding with gold, yet there is no systematic attempt to assess the accuracy of these methods applied to gold. This paper reports a benchmark aga...

  12. Density-correlation functions in Calogero-Sutherland models

    International Nuclear Information System (INIS)

    Minahan, J.A.; Polychronakos, A.P.

    1994-01-01

    Using arguments from two-dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density-correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct

  13. Density correlation functions in Calogero-Sutherland models

    CERN Document Server

    Minahan, Joseph A.; Joseph A Minahan; Alexios P Polychronakos

    1994-01-01

    Using arguments from two dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct.

  14. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  15. Density-functional theory of atoms and molecules

    CERN Document Server

    Parr, Robert G

    1995-01-01

    Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.

  16. Correlation function and electronic spectral line broadening in relativistic plasmas

    Directory of Open Access Journals (Sweden)

    Douis S.

    2013-01-01

    Full Text Available The electrons dynamics and the time autocorrelation function Cee(t for the total electric microfield of the electrons on positive charge impurity embedded in a plasma are considered when the relativistic dynamic of the electrons is taken into account. We have, at first, built the effective potential governing the electrons dynamics. This potential obeys a nonlinear integral equation that we have solved numerically. Regarding the electron broadening of the line in plasma, we have found that when the plasma parameters change, the amplitude of the collision operator changes in the same way as the time integral of Cee(t. The electron-impurity interaction is taken at first time as screened Deutsh interaction and at the second time as Kelbg interaction. Comparisons of all interesting quantities are made with respect to the previous interactions as well as between classical and relativistic dynamics of electrons.

  17. Two-point Green's functions in quantum electrodynamics at finite temperature and density

    International Nuclear Information System (INIS)

    Bechler, A.

    1981-01-01

    One-particle propagators of the relativistic electron--positron gas are systematically investigated. With the nonvanishing chemical potential the neutrality of the whole system is secured by a uniformly charged classical background described by a classical current J/sub μ/. Due to the translational invariance of this model it is natural to investigate the properties of the propagators in the momentum space. The Fourier-transforms of the Green's functions have been expressed in terms of the generalized spectral Lehmann representation and the second-order spectral functions of the photon and electron propagators have been found. The matter-dependent part of the propagator is finite and only the vacuum part has to be renormalized with the use of standard renormalization counterterms. The singularities of the gauge-independent photon propagator have been further investigated with the use of the spectral representation and nonperturbative expressions for the spectrum of collective excitations have been obtained. In the second order of perturbation they reproduce the asymptotic formulas at T→0 and T→infinity cited previously in the literature. In particular, the relativistic plasma frequency (photon effective mass) has been expressed in a simple form in terms of the integrals over the spectral functions. Our formulas for the relativistic plasmon mass squared Ω 2 exhibit an interesting property that at some temperature and density Ω 2 should become negative. However, simple estimates show that this phenomenon occurs at highly nonrealistic temperatures of the order of e 137 , i.e., in the region where the perturbation theory fails. The damping of the collective excitations is also considered

  18. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

    Science.gov (United States)

    Kvaal, Simen; Helgaker, Trygve

    2015-11-14

    The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

  19. Statistical Study of Turbulence: Spectral Functions and Correlation Coefficients

    Science.gov (United States)

    Frenkiel, Francois N.

    1958-01-01

    In reading the publications on turbulence of different authors, one often runs the risk of confusing the various correlation coefficients and turbulence spectra. We have made a point of defining, by appropriate concepts, the differences which exist between these functions. Besides, we introduce in the symbols a few new characteristics of turbulence. In the first chapter, we study some relations between the correlation coefficients and the different turbulence spectra. Certain relations are given by means of demonstrations which could be called intuitive rather than mathematical. In this way we demonstrate that the correlation coefficients between the simultaneous turbulent velocities at two points are identical, whether studied in Lagrange's or in Euler's systems. We then consider new spectra of turbulence, obtained by study of the simultaneous velocities along a straight line of given direction. We determine some relations between these spectra and the correlation coefficients. Examining the relation between the spectrum of the turbulence measured at a fixed point and the longitudinal-correlation curve given by G. I. Taylor, we find that this equation is exact only when the coefficient is very small.

  20. Molecular docking and spectroscopic investigations aided by density functional theory of Parkinson's drug 2-(3,4-dihydroxyphenyl)ethylamine

    Science.gov (United States)

    Sherlin, Y. Sheeba; Vijayakumar, T.; Roy, S. D. D.; Jayakumar, V. S.

    2018-05-01

    Molecular geometry of Parkinson's drug 2-(3,4-Dihydroxyphenyl)ethylamine hydrochloride (Dopamine, DA) has been evaluated and compared with experimental XRD data. Molecular docking and vibrational spectral analysis of DA have been carried out using FT-Raman and FT-IR spectra aided by Density Functional Theory at B3LYP/6-311++G(d,p). The present investigation deals with the analysis of structural and spectral features responsible for drug activities, nature of hydrogen bonding interactions of the molecule and the correlation of Parkinson's nature with its molecular structural features.

  1. Quantal density functional theory II. Approximation methods and applications

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2010-01-01

    This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy -- the Correlation-Kinetic effects -- are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces. (orig.)

  2. Describing a Strongly Correlated Model System with Density Functional Theory.

    Science.gov (United States)

    Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

    2017-07-06

    The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

  3. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

    DEFF Research Database (Denmark)

    Sharma, S.; Pittalis, S.; Kurth, S.

    2007-01-01

    The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....

  4. Relations among several nuclear and electronic density functional reactivity indexes

    Science.gov (United States)

    Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

    2003-11-01

    An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

  5. Efficient molecular density functional theory using generalized spherical harmonics expansions.

    Science.gov (United States)

    Ding, Lu; Levesque, Maximilien; Borgis, Daniel; Belloni, Luc

    2017-09-07

    We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation. The standard density functional, equivalent to the hypernetted-chain closure for the solute-solvent correlations in the liquid theory, is minimized with respect to ρ(r,Ω). The up-to-now very expensive angular convolution products are advantageously replaced by simple products between projections onto generalized spherical harmonics. The dramatic gain in speed of resolution enables to explore in a systematic way molecular solutes of up to nanometric sizes in arbitrary solvents and to calculate their solvation free energy and associated microscopic solvent structure in at most a few minutes. We finally illustrate the formalism by tackling the solvation of molecules of various complexities in water.

  6. Recent advances in density functional methods, pt. 1-2

    CERN Document Server

    Chong, Delano P

    1995-01-01

    Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

  7. Derivation of the density functional theory from the cluster expansion.

    Science.gov (United States)

    Hsu, J Y

    2003-09-26

    The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.

  8. Perspective: Fundamental aspects of time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa T. [Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States)

    2016-06-14

    In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

  9. Functional methods for arbitrary densities in curved spacetime

    International Nuclear Information System (INIS)

    Basler, M.

    1993-01-01

    This paper gives an introduction to the technique of functional differentiation and integration in curved spacetime, applied to examples from quantum field theory. Special attention is drawn on the choice of functional integral measure. Referring to a suggestion by Toms, fields are choosen as arbitrary scalar, spinorial or vectorial densities. The technique developed by Toms for a pure quadratic Lagrangian are extended to the calculation of the generating functional with external sources. Included are two examples of interacting theories, a self-interacting scalar field and a Yang-Mills theory. For these theories the complete set of Feynman graphs depending on the weight of variables is derived. (orig.)

  10. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  11. Covariant Density Functionals: time-odd channel investigated

    International Nuclear Information System (INIS)

    Afanasjev, A. V.; Abusara, H.

    2009-01-01

    The description of exotic nuclear systems and phenomena requires a detailed understanding of all channels of density functional theories. The role of time-odd mean fields, their evidence in experiment, and an accurate description of these fields are subject of current interest. Recent studies advanced the understanding of these fields in energy density functional theories based on the Skyrme force [1,2]. Time-odd mean fields are related to nuclear magnetism in covariant density functional (CDF) theories [3]. They arise from space-like components of vector mesons and Lorentz invariance requires that their coupling strengths are identical to that of time-like components. There were only few limited efforts to understand the role of time-odd mean fields in covariant density functional theory [4,5]. For example, the microscopic role of nuclear magnetism and its impact on rotational properties of nuclei has been studied in Ref. [5]. It is known that time-odd mean fields modify the angular momentum content of the single-particle orbitals and thus the moments of inertia, effective alignments, alignment gains at the band crossings and other physical observables. We aim on more detailed and systematic understanding of the role of time-odd mean fields in covariant density functional theory. This investigation covers both rotating and non-rotating systems. It is shown that contrary to the Skyrme energy density functionals time-odd mean fields of CDF theory always provide additional binding in the systems with broken time-reversal symmetry (rotating nuclei, odd mass nuclei). This additional binding increases with spin and has its maximum exactly at the terminating state [6], where it can reach several MeV. The impact of time-odd mean fields on the properties of rotating systems has been studied in a systematic way (as a function of particle number and deformation) across the nuclear chart [7]. In addition, this contribution extends these studies to non-rotating systems such as

  12. Reduced density matrix functional theory at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Baldsiefen, Tim

    2012-10-15

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

  13. Reduced density matrix functional theory at finite temperature

    International Nuclear Information System (INIS)

    Baldsiefen, Tim

    2012-10-01

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

  14. General framework for fluctuating dynamic density functional theory

    Science.gov (United States)

    Durán-Olivencia, Miguel A.; Yatsyshin, Peter; Goddard, Benjamin D.; Kalliadasis, Serafim

    2017-12-01

    We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems and the time evolution equation of their measurable (coarse-grained) quantities, such as local density and velocity. The starting point is the full Hamiltonian description of a system of colloidal particles immersed in a fluid of identical bath particles. Then, we average out the bath via Zwanzig’s projection-operator techniques and obtain the stochastic Langevin equations governing the colloidal-particle dynamics. Introducing the appropriate definition of the local number and momentum density fields yields a generalisation of the Dean-Kawasaki (DK) model, which resembles the stochastic Navier-Stokes description of a fluid. Nevertheless, the DK equation still contains all the microscopic information and, for that reason, does not represent the dynamical law of observable quantities. We address this controversial feature of the DK description by carrying out a nonequilibrium ensemble average. Adopting a natural decomposition into local-equilibrium and nonequilibrium contribution, where the former is related to a generalised version of the canonical distribution, we finally obtain the fluctuating-hydrodynamic equation governing the time-evolution of the mesoscopic density and momentum fields. Along the way, we outline the connection between the ad hoc energy functional introduced in previous DK derivations and the free-energy functional from classical density-functional theory. The resultant equation has the structure of a dynamical density-functional theory (DDFT) with an additional fluctuating force coming from the random interactions with the bath. We show that our fluctuating DDFT formalism corresponds to a particular version of the fluctuating Navier-Stokes equations, originally derived by Landau and Lifshitz

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

    DEFF Research Database (Denmark)

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

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  16. The force distribution probability function for simple fluids by density functional theory.

    Science.gov (United States)

    Rickayzen, G; Heyes, D M

    2013-02-28

    Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

  17. Solvent density inhomogeneities and solvation free energies in supercritical diatomic fluids: a density functional approach.

    Science.gov (United States)

    Husowitz, B; Talanquer, V

    2007-02-07

    Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.

  18. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Whitfield, J D; Yung, M-H; Tempel, D G; Aspuru-Guzik, A; Boixo, S

    2014-01-01

    Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds. (paper)

  19. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    Energy Technology Data Exchange (ETDEWEB)

    Nikolov, N; Schunck, N; Nazarewicz, W; Bender, M; Pei, J

    2010-12-20

    We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band-heads in Hg and Pb isotopes, and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear energy density functionals. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface-symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

  20. From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature

    International Nuclear Information System (INIS)

    Wang Haobin; Thoss, Michael

    2010-01-01

    Graphical abstract: □□□ - Abstract: The dynamics of the spin-boson model at zero temperature is studied for a bath characterized by a sub-Ohmic spectral density. Using the numerically exact multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method, the population dynamics of the two-level subsystem has been investigated in a broad range of parameter space. The results show the transition of the dynamics from weakly damped coherent motion to localization upon increase of the system-bath coupling strength. Comparison of the exact ML-MCTDH simulations with the non-interacting blip approximation (NIBA) shows that the latter performs rather poorly in the weak coupling regime with small Kondo parameters. However, NIBA improves significantly upon increase in the coupling strength and is quantitatively correct in the strong coupling, nonadiabatic limit. The transition from coherent motion to localization as a function of the different parameters of the model is analyzed in some detail.

  1. Open-system Kohn-Sham density functional theory.

    Science.gov (United States)

    Zhou, Yongxi; Ernzerhof, Matthias

    2012-03-07

    A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

  2. Extending density functional embedding theory for covalently bonded systems.

    Science.gov (United States)

    Yu, Kuang; Carter, Emily A

    2017-12-19

    Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

  3. Density functional approach for pairing in finite size systems

    International Nuclear Information System (INIS)

    Hupin, G.

    2011-09-01

    The combination of functional theory where the energy is written as a functional of the density, and the configuration mixing method, provides an efficient description of nuclear ground and excited state properties. The specific pathologies that have been recently observed, show the lack of a clear underlying justification associated to the breaking and the restoration of symmetries within density functional theory. This thesis focuses on alternative treatments of pairing correlations in finite many body systems that consider the breaking and the restoration of the particle number conservation. The energy is written as a functional of a projected quasi-particle vacuum and can be linked to the one obtained within the configuration mixing framework. This approach has been applied to make the projection either before or after the application of the variational principle. It is more flexible than the usual configuration mixing method since it can handle more general effective interactions than the latter. The application to the Krypton isotopes shows the feasibility and the efficiency of the method to describe pairing near closed shell nuclei. Following a parallel path, a theory where the energy is written as a functional of the occupation number and natural orbitals is proposed. The new functional is benchmarked in an exactly solvable model, the pairing Hamiltonian. The efficiency and the applicability of the new theory have been tested for various pairing strengths, single particle energy spectra and numbers of particles. (author)

  4. Spatiotemporal Built-up Land Density Mapping Using Various Spectral Indices in Landsat-7 ETM+ and Landsat-8 OLI/TIRS (Case Study: Surakarta City)

    Science.gov (United States)

    Risky, Yanuar S.; Aulia, Yogi H.; Widayani, Prima

    2017-12-01

    Spectral indices variations support for rapid and accurate extracting information such as built-up density. However, the exact determination of spectral waves for built-up density extraction is lacking. This study explains and compares the capabilities of 5 variations of spectral indices in spatiotemporal built-up density mapping using Landsat-7 ETM+ and Landsat-8 OLI/TIRS in Surakarta City on 2002 and 2015. The spectral indices variations used are 3 mid-infrared (MIR) based indices such as the Normalized Difference Built-up Index (NDBI), Urban Index (UI) and Built-up and 2 visible based indices such as VrNIR-BI (visible red) and VgNIR-BI (visible green). Linear regression statistics between ground value samples from Google Earth image in 2002 and 2015 and spectral indices for determining built-up land density. Ground value used amounted to 27 samples for model and 7 samples for accuracy test. The classification of built-up density mapping is divided into 9 classes: unclassified, 0-12.5%, 12.5-25%, 25-37.5%, 37.5-50%, 50-62.5%, 62.5-75%, 75-87.5% and 87.5-100 %. Accuracy of built-up land density mapping in 2002 and 2015 using VrNIR-BI (81,823% and 73.235%), VgNIR-BI (78.934% and 69.028%), NDBI (34.870% and 74.365%), UI (43.273% and 64.398%) and Built-up (59.755% and 72.664%). Based all spectral indices, Surakarta City on 2000-2015 has increased of built-up land density. VgNIR-BI has better capabilities for built-up land density mapping on Landsat-7 ETM + and Landsat-8 OLI/TIRS.

  5. Calculation of the pion-nucleon double spectral functions and applications

    International Nuclear Information System (INIS)

    Grether, D.

    1986-01-01

    In the present thesis the latest results from pion-pion and pion-nucleon phase analyses are applied in order to calculate the pion-nucleon double spectral functions which belong to the elastic unitarity in the t-channel. The equivalence of the partial wave projection of these spectral functions in the s-channel with the elastic t-channel unitarity is extensively discussed. After we summarize the aspects of the pion-nucleon system seeming in this connection interesting we discuss the Mandelstam method for the calculation of the spectral functions by means of the elastic t-channel unitarity as well as the applied input and present the results. Thereafter we use these results in order to calculate by means of a fixed t-channel dispersion relation the real parts of the t-channel cuts. Partial wave projections into the t-channel are proved as equivalent to the elastic t-channel unitarity. We study the compatibility of the asymptotic behaviour of the spectral functions relative to the energy with current Regge pole models. Finally we use our results in order to calculate the pion-nucleon partial waves by means of their Froissart-Gribov representations which follow from their analyticity at fixed energy. (orig./HSI) [de

  6. POWER SPECTRAL DENSITY OF FLUCTUATIONS OF BULK AND THERMAL SPEEDS IN THE SOLAR WIND

    International Nuclear Information System (INIS)

    Šafránková, J.; Němeček, Z.; Němec, F.; Přech, L.; Chen, C. H. K.; Zastenker, G. N.

    2016-01-01

    This paper analyzes solar wind power spectra of bulk and thermal speed fluctuations that are computed with a time resolution of 32 ms in the frequency range of 0.001–2 Hz. The analysis uses measurements of the Bright Monitor of the Solar Wind on board the Spektr-R spacecraft that are limited to 570 km s 1 bulk speed. The statistics, based on more than 42,000 individual spectra, show that: (1) the spectra of bulk and thermal speeds can be fitted by two power-law segments; (2) despite their large variations, the parameters characterizing frequency spectrum fits computed on each particular time interval are very similar for both quantities; (3) the median slopes of the bulk and thermal speeds of the segment attributed to the MHD scale are 1.43 and 1.38, respectively, whereas they are 3.08 and 2.43 in the kinetic range; (4) the kinetic range slopes of bulk and thermal speed spectra become equal when either the ion density or magnetic field strength are high; (5) the break between MHD and kinetic scales seems to be controlled by the ion β parameter; (6) the best scaling parameter for bulk and thermal speed variations is a sum of the inertial length and proton thermal gyroradius; and (7) the above conclusions can be applied to the density variations if the background magnetic field is very low.

  7. POWER SPECTRAL DENSITY OF FLUCTUATIONS OF BULK AND THERMAL SPEEDS IN THE SOLAR WIND

    Energy Technology Data Exchange (ETDEWEB)

    Šafránková, J.; Němeček, Z.; Němec, F.; Přech, L. [Charles University, Faculty of Mathematics and Physics, V Holešovičkách 2, 180 00 Prague 8 (Czech Republic); Chen, C. H. K. [Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom); Zastenker, G. N., E-mail: jana.safrankova@mff.cuni.cz [Space Research Institute of Russian Academy of Sciences, Moscow, Russia, Profsoyuznaya ul. 84/32, Moscow 117997 (Russian Federation)

    2016-07-10

    This paper analyzes solar wind power spectra of bulk and thermal speed fluctuations that are computed with a time resolution of 32 ms in the frequency range of 0.001–2 Hz. The analysis uses measurements of the Bright Monitor of the Solar Wind on board the Spektr-R spacecraft that are limited to 570 km s{sup 1} bulk speed. The statistics, based on more than 42,000 individual spectra, show that: (1) the spectra of bulk and thermal speeds can be fitted by two power-law segments; (2) despite their large variations, the parameters characterizing frequency spectrum fits computed on each particular time interval are very similar for both quantities; (3) the median slopes of the bulk and thermal speeds of the segment attributed to the MHD scale are 1.43 and 1.38, respectively, whereas they are 3.08 and 2.43 in the kinetic range; (4) the kinetic range slopes of bulk and thermal speed spectra become equal when either the ion density or magnetic field strength are high; (5) the break between MHD and kinetic scales seems to be controlled by the ion β parameter; (6) the best scaling parameter for bulk and thermal speed variations is a sum of the inertial length and proton thermal gyroradius; and (7) the above conclusions can be applied to the density variations if the background magnetic field is very low.

  8. What Density Functional Theory could do for Quantum Information

    Science.gov (United States)

    Mattsson, Ann

    2015-03-01

    The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  9. Analyzing the financial crisis using the entropy density function

    Science.gov (United States)

    Oh, Gabjin; Kim, Ho-yong; Ahn, Seok-Won; Kwak, Wooseop

    2015-02-01

    The risk that is created by nonlinear interactions among subjects in economic systems is assumed to increase during an abnormal state of a financial market. Nevertheless, investigating the systemic risk in financial markets following the global financial crisis is not sufficient. In this paper, we analyze the entropy density function in the return time series for several financial markets, such as the S&P500, KOSPI, and DAX indices, from October 2002 to December 2011 and analyze the variability in the entropy value over time. We find that the entropy density function of the S&P500 index during the subprime crisis exhibits a significant decrease compared to that in other periods, whereas the other markets, such as those in Germany and Korea, exhibit no significant decrease during the market crisis. These findings demonstrate that the S&P500 index generated a regular pattern in the return time series during the financial crisis.

  10. Modeling of nanoscale liquid mixture transport by density functional hydrodynamics

    Science.gov (United States)

    Dinariev, Oleg Yu.; Evseev, Nikolay V.

    2017-06-01

    Modeling of multiphase compositional hydrodynamics at nanoscale is performed by means of density functional hydrodynamics (DFH). DFH is the method based on density functional theory and continuum mechanics. This method has been developed by the authors over 20 years and used for modeling in various multiphase hydrodynamic applications. In this paper, DFH was further extended to encompass phenomena inherent in liquids at nanoscale. The new DFH extension is based on the introduction of external potentials for chemical components. These potentials are localized in the vicinity of solid surfaces and take account of the van der Waals forces. A set of numerical examples, including disjoining pressure, film precursors, anomalous rheology, liquid in contact with heterogeneous surface, capillary condensation, and forward and reverse osmosis, is presented to demonstrate modeling capabilities.

  11. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  12. Covariant density functional theory: The role of the pion

    International Nuclear Information System (INIS)

    Lalazissis, G. A.; Karatzikos, S.; Serra, M.; Otsuka, T.; Ring, P.

    2009-01-01

    We investigate the role of the pion in covariant density functional theory. Starting from conventional relativistic mean field (RMF) theory with a nonlinear coupling of the σ meson and without exchange terms we add pions with a pseudovector coupling to the nucleons in relativistic Hartree-Fock approximation. In order to take into account the change of the pion field in the nuclear medium the effective coupling constant of the pion is treated as a free parameter. It is found that the inclusion of the pion to this sort of density functionals does not destroy the overall description of the bulk properties by RMF. On the other hand, the noncentral contribution of the pion (tensor coupling) does have effects on single particle energies and on binding energies of certain nuclei.

  13. Density functional application to strongly correlated electron systems

    International Nuclear Information System (INIS)

    Eschrig, H.; Koepernik, K.; Chaplygin, I.

    2003-01-01

    The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

  14. Experimental investigation of statistical density function of decaying radioactive sources

    International Nuclear Information System (INIS)

    Salma, I.; Zemplen-Papp, E.

    1991-01-01

    The validity of the Poisson and the λ P(k) modified Poisson statistical density functions of observing k events in a short time interval is investigated experimentally in radioactive decay detection for various measuring times. The experiments to measure radioactive decay were performed with 89m Y, using a multichannel analyzer. According to the results, Poisson statistics adequately describes the counting experiment for short measuring times. (author) 13 refs.; 4 figs

  15. Buckled graphene: A model study based on density functional theory

    KAUST Repository

    Khan, Yasser

    2010-09-01

    We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

  16. Buckled graphene: A model study based on density functional theory

    KAUST Repository

    Khan, Yasser; Mukaddam, Mohsin Ahmed; Schwingenschlö gl, Udo

    2010-01-01

    We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

  17. Assumed Probability Density Functions for Shallow and Deep Convection

    OpenAIRE

    Steven K Krueger; Peter A Bogenschutz; Marat Khairoutdinov

    2010-01-01

    The assumed joint probability density function (PDF) between vertical velocity and conserved temperature and total water scalars has been suggested to be a relatively computationally inexpensive and unified subgrid-scale (SGS) parameterization for boundary layer clouds and turbulent moments. This paper analyzes the performance of five families of PDFs using large-eddy simulations of deep convection, shallow convection, and a transition from stratocumulus to trade wind cumulus. Three of the PD...

  18. Power spectral density analysis of wind-shear turbulence for related flight simulations. M.S. Thesis

    Science.gov (United States)

    Laituri, Tony R.

    1988-01-01

    Meteorological phenomena known as microbursts can produce abrupt changes in wind direction and/or speed over a very short distance in the atmosphere. These changes in flow characteristics have been labelled wind shear. Because of its adverse effects on aerodynamic lift, wind shear poses its most immediate threat to flight operations at low altitudes. The number of recent commercial aircraft accidents attributed to wind shear has necessitated a better understanding of how energy is transferred to an aircraft from wind-shear turbulence. Isotropic turbulence here serves as the basis of comparison for the anisotropic turbulence which exists in the low-altitude wind shear. The related question of how isotropic turbulence scales in a wind shear is addressed from the perspective of power spectral density (psd). The role of the psd in related Monte Carlo simulations is also considered.

  19. Plato: A localised orbital based density functional theory code

    Science.gov (United States)

    Kenny, S. D.; Horsfield, A. P.

    2009-12-01

    The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Program summaryProgram title: Plato Catalogue identifier: AEFC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 219 974 No. of bytes in distributed program, including test data, etc.: 1 821 493 Distribution format: tar.gz Programming language: C/MPI and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux and Mac OS X Has the code been vectorised or parallelised?: Yes, up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. Solution method: Localised orbital based density functional theory. Restrictions: Tight-binding and density functional theory only, no exact exchange. Unusual features: Both atom centred and uniform meshes available

  20. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    Science.gov (United States)

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  1. Green's function asymptotics near the internal edges of spectra of periodic elliptic operators. Spectral edge case

    KAUST Repository

    Kuchment, Peter

    2012-06-21

    Precise asymptotics known for the Green\\'s function of the Laplace operator have found their analogs for periodic elliptic operators of the second order at and below the bottom of the spectrum. Due to the band-gap structure of the spectra of such operators, the question arises whether similar results can be obtained near or at the edges of spectral gaps. As the result of this work shows, this is possible at a spectral edge when the dimension d ≥ 3. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Green's function asymptotics near the internal edges of spectra of periodic elliptic operators. Spectral edge case

    KAUST Repository

    Kuchment, Peter; Raich, Andrew

    2012-01-01

    Precise asymptotics known for the Green's function of the Laplace operator have found their analogs for periodic elliptic operators of the second order at and below the bottom of the spectrum. Due to the band-gap structure of the spectra of such operators, the question arises whether similar results can be obtained near or at the edges of spectral gaps. As the result of this work shows, this is possible at a spectral edge when the dimension d ≥ 3. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    CERN Document Server

    Ullrich, Carsten A

    2011-01-01

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

  4. Spin-density functional for exchange anisotropic Heisenberg model

    International Nuclear Information System (INIS)

    Prata, G.N.; Penteado, P.H.; Souza, F.C.; Libero, Valter L.

    2009-01-01

    Ground-state energies for antiferromagnetic Heisenberg models with exchange anisotropy are estimated by means of a local-spin approximation made in the context of the density functional theory. Correlation energy is obtained using the non-linear spin-wave theory for homogeneous systems from which the spin functional is built. Although applicable to chains of any size, the results are shown for small number of sites, to exhibit finite-size effects and allow comparison with exact-numerical data from direct diagonalization of small chains.

  5. Formation energies of rutile metal dioxides using density functional theory

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan

    2009-01-01

    We apply standard density functional theory at the generalized gradient approximation (GGA) level to study the stability of rutile metal oxides. It is well known that standard GGA exchange and correlation in some cases is not sufficient to address reduction and oxidation reactions. Especially...... and due to a more accurate description of exchange for this particular GGA functional compared to PBE. Furthermore, we would expect the self-interaction problem to be largest for the most localized d orbitals; that means the late 3d metals and since Co, Fe, Ni, and Cu do not form rutile oxides...

  6. Reduced density matrix functional theory via a wave function based approach

    Energy Technology Data Exchange (ETDEWEB)

    Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

    2016-07-01

    We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

  7. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    International Nuclear Information System (INIS)

    Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

    2015-01-01

    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

  8. Many-body theory and Energy Density Functionals

    Energy Technology Data Exchange (ETDEWEB)

    Baldo, M. [INFN, Catania (Italy)

    2016-07-15

    In this paper a method is first presented to construct an Energy Density Functional on a microscopic basis. The approach is based on the Kohn-Sham method, where one introduces explicitly the Nuclear Matter Equation of State, which can be obtained by an accurate many-body calculation. In this way it connects the functional to the bare nucleon-nucleon interaction. It is shown that the resulting functional can be performing as the best Gogny force functional. In the second part of the paper it is shown how one can go beyond the mean-field level and the difficulty that can appear. The method is based on the particle-vibration coupling scheme and a formalism is presented that can handle the correct use of the vibrational degrees of freedom within a microscopic approach. (orig.)

  9. Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

    Science.gov (United States)

    Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

    2018-01-01

    LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

  10. Density Functional Methods for Shock Physics and High Energy Density Science

    Science.gov (United States)

    Desjarlais, Michael

    2017-06-01

    Molecular dynamics with density functional theory has emerged over the last two decades as a powerful and accurate framework for calculating thermodynamic and transport properties with broad application to dynamic compression, high energy density science, and warm dense matter. These calculations have been extensively validated against shock and ramp wave experiments, are a principal component of high-fidelity equation of state generation, and are having wide-ranging impacts on inertial confinement fusion, planetary science, and shock physics research. In addition to thermodynamic properties, phase boundaries, and the equation of state, one also has access to electrical conductivity, thermal conductivity, and lower energy optical properties. Importantly, all these properties are obtained within the same theoretical framework and are manifestly consistent. In this talk I will give a brief history and overview of molecular dynamics with density functional theory and its use in calculating a wide variety of thermodynamic and transport properties for materials ranging from ambient to extreme conditions and with comparisons to experimental data. I will also discuss some of the limitations and difficulties, as well as active research areas. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  11. Sensitivity of coronal loop sausage mode frequencies and decay rates to radial and longitudinal density inhomogeneities: a spectral approach

    Science.gov (United States)

    Cally, Paul S.; Xiong, Ming

    2018-01-01

    Fast sausage modes in solar magnetic coronal loops are only fully contained in unrealistically short dense loops. Otherwise they are leaky, losing energy to their surrounds as outgoing waves. This causes any oscillation to decay exponentially in time. Simultaneous observations of both period and decay rate therefore reveal the eigenfrequency of the observed mode, and potentially insight into the tubes’ nonuniform internal structure. In this article, a global spectral description of the oscillations is presented that results in an implicit matrix eigenvalue equation where the eigenvalues are associated predominantly with the diagonal terms of the matrix. The off-diagonal terms vanish identically if the tube is uniform. A linearized perturbation approach, applied with respect to a uniform reference model, is developed that makes the eigenvalues explicit. The implicit eigenvalue problem is easily solved numerically though, and it is shown that knowledge of the real and imaginary parts of the eigenfrequency is sufficient to determine the width and density contrast of a boundary layer over which the tubes’ enhanced internal densities drop to ambient values. Linearized density kernels are developed that show sensitivity only to the extreme outside of the loops for radial fundamental modes, especially for small density enhancements, with no sensitivity to the core. Higher radial harmonics do show some internal sensitivity, but these will be more difficult to observe. Only kink modes are sensitive to the tube centres. Variation in internal and external Alfvén speed along the loop is shown to have little effect on the fundamental dimensionless eigenfrequency, though the associated eigenfunction becomes more compact at the loop apex as stratification increases, or may even displace from the apex.

  12. Spatial-temporal-spectral EEG patterns of BOLD functional network connectivity dynamics

    Science.gov (United States)

    Lamoš, Martin; Mareček, Radek; Slavíček, Tomáš; Mikl, Michal; Rektor, Ivan; Jan, Jiří

    2018-06-01

    Objective. Growing interest in the examination of large-scale brain network functional connectivity dynamics is accompanied by an effort to find the electrophysiological correlates. The commonly used constraints applied to spatial and spectral domains during electroencephalogram (EEG) data analysis may leave part of the neural activity unrecognized. We propose an approach that blindly reveals multimodal EEG spectral patterns that are related to the dynamics of the BOLD functional network connectivity. Approach. The blind decomposition of EEG spectrogram by parallel factor analysis has been shown to be a useful technique for uncovering patterns of neural activity. The simultaneously acquired BOLD fMRI data were decomposed by independent component analysis. Dynamic functional connectivity was computed on the component’s time series using a sliding window correlation, and between-network connectivity states were then defined based on the values of the correlation coefficients. ANOVA tests were performed to assess the relationships between the dynamics of between-network connectivity states and the fluctuations of EEG spectral patterns. Main results. We found three patterns related to the dynamics of between-network connectivity states. The first pattern has dominant peaks in the alpha, beta, and gamma bands and is related to the dynamics between the auditory, sensorimotor, and attentional networks. The second pattern, with dominant peaks in the theta and low alpha bands, is related to the visual and default mode network. The third pattern, also with peaks in the theta and low alpha bands, is related to the auditory and frontal network. Significance. Our previous findings revealed a relationship between EEG spectral pattern fluctuations and the hemodynamics of large-scale brain networks. In this study, we suggest that the relationship also exists at the level of functional connectivity dynamics among large-scale brain networks when no standard spatial and spectral

  13. Hydrogen bonding interactions between ethylene glycol and water: density, excess molar volume, and spectral study

    Institute of Scientific and Technical Information of China (English)

    ZHANG JianBin; ZHANG PengYan; MA Kai; HAN Fang; CHEN GuoHua; WEI XiongHui

    2008-01-01

    Studies of the density and the excess molar volume of ethylene glycol (EG)-water mixtures were carried out to illustrate the hydrogen bonding interactions of EG with water at different temperatures, The re-sults suggest that a likely complex of 3 ethylene glycol molecules bonding with 4 water molecules in an ethylene glycol-water mixture (EGW) is formed at the maximal excess molar volume, which displays stronger absorption capabilities for SO2 when the concentration of SO2 reaches 400×106 (volume ratio) in the gas phase. Meanwhile, FTIR and UV spectra of EGWs were recorded at various EG concentra-tions to display the hydrogen bonding interactions of EG with water. The FTIR spectra show that the stretching vibrational band of hydroxyl in the EGWs shifts to a lower frequency and the bending vibra-tional band of water shifts to a higher frequency with increasing the EG concentration, respectively. Furthermore, the UV spectra show that the electron transferring band of the hydroxyl oxygen in EG shows red shift with increasing the EG concentration. The frequency shifts in FTIR spectra and the shifts of absorption bands in UV absorption spectra of EGWs are interpreted as the strong hydrogen bonding interactions of the hydrogen atoms in water with the hydroxyl oxygen atoms of EG.

  14. Density-dependence of functional spiking networks in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Ham, Michael I [Los Alamos National Laboratory; Gintautuas, Vadas [Los Alamos National Laboratory; Rodriguez, Marko A [Los Alamos National Laboratory; Bettencourt, Luis M A [Los Alamos National Laboratory; Bennett, Ryan [UNIV OF NORTH TEXAS; Santa Maria, Cara L [UNIV OF NORTH TEXAS

    2008-01-01

    During development, the mammalian brain differentiates into specialized regions with unique functional abilities. While many factors contribute to this functional specialization, we explore the effect neuronal density can have on neuronal interactions. Two types of networks, dense (50,000 neurons and glia support cells) and sparse (12,000 neurons and glia support cells), are studied. A competitive first response model is applied to construct activation graphs that represent pairwise neuronal interactions. By observing the evolution of these graphs during development in vitro we observe that dense networks form activation connections earlier than sparse networks, and that link-!llltropy analysis of the resulting dense activation graphs reveals that balanced directional connections dominate. Information theoretic measures reveal in addition that early functional information interactions (of order 3) are synergetic in both dense and sparse networks. However, during development in vitro, such interactions become redundant in dense, but not sparse networks. Large values of activation graph link-entropy correlate strongly with redundant ensembles observed in the dense networks. Results demonstrate differences between dense and sparse networks in terms of informational groups, pairwise relationships, and activation graphs. These differences suggest that variations in cell density may result in different functional specialization of nervous system tissue also in vivo.

  15. Density functional theory: Its origins, rise to prominence, and future

    Science.gov (United States)

    Jones, R. O.

    2015-07-01

    In little more than 20 years, the number of applications of the density functional (DF) formalism in chemistry and materials science has grown in an astonishing fashion. The number of publications alone shows that DF calculations make up a huge success story, and many younger colleagues are surprised to learn that the widespread application of density functional methods, particularly in chemistry, began only after 1990. This is indeed unexpected, because the origins are usually traced to the papers of Hohenberg, Kohn, and Sham more than a quarter of a century earlier. The DF formalism, its applications, and prospects were reviewed for this journal in 1989. About the same time, the combination of DF calculations with molecular dynamics promised to provide an efficient way to study structures and reactions in molecules and extended systems. This paper reviews the development of density-related methods back to the early years of quantum mechanics and follows the breakthrough in their application after 1990. The two examples from biochemistry and materials science are among the many current applications that were simply far beyond expectations in 1990. The reasons why—50 years after its modern formulation and after two decades of rapid expansion—some of the most cited practitioners in the field are concerned about its future are discussed.

  16. Density functional study of the bonding in small silicon clusters

    International Nuclear Information System (INIS)

    Fournier, R.; Sinnott, S.B.; DePristo, A.E.

    1992-01-01

    We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

  17. Density functional calculations for atoms, molecules and clusters

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Jones, R.O.

    1980-01-01

    The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)

  18. Dynamic density functional theory of solid tumor growth: Preliminary models

    Directory of Open Access Journals (Sweden)

    Arnaud Chauviere

    2012-03-01

    Full Text Available Cancer is a disease that can be seen as a complex system whose dynamics and growth result from nonlinear processes coupled across wide ranges of spatio-temporal scales. The current mathematical modeling literature addresses issues at various scales but the development of theoretical methodologies capable of bridging gaps across scales needs further study. We present a new theoretical framework based on Dynamic Density Functional Theory (DDFT extended, for the first time, to the dynamics of living tissues by accounting for cell density correlations, different cell types, phenotypes and cell birth/death processes, in order to provide a biophysically consistent description of processes across the scales. We present an application of this approach to tumor growth.

  19. Plasmon modes of bilayer molybdenum disulfide: a density functional study

    Science.gov (United States)

    Torbatian, Z.; Asgari, R.

    2017-11-01

    We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS2) using density functional theory together with random phase approximation. The many-body dielectric function and electron energy-loss spectra are calculated using an ab initio based model involving material-realistic physical properties. The electron energy-loss function of the bilayer MoS2 system is found to be sensitive to either electron or hole doping and this is due to the fact that the Kohn-Sham band dispersions are not symmetric for energies above and below the zero Fermi level. Three plasmon modes are predicted, a damped high-energy mode, one optical mode (in-phase mode) for which the plasmon dispersion exhibits \\sqrt q in the long wavelength limit originating from low-energy electron scattering and finally a highly damped acoustic mode (out-of-phase mode).

  20. Task-oriented comparison of power spectral density estimation methods for quantifying acoustic attenuation in diagnostic ultrasound using a reference phantom method.

    Science.gov (United States)

    Rosado-Mendez, Ivan M; Nam, Kibo; Hall, Timothy J; Zagzebski, James A

    2013-07-01

    Reported here is a phantom-based comparison of methods for determining the power spectral density (PSD) of ultrasound backscattered signals. Those power spectral density values are then used to estimate parameters describing α(f), the frequency dependence of the acoustic attenuation coefficient. Phantoms were scanned with a clinical system equipped with a research interface to obtain radiofrequency echo data. Attenuation, modeled as a power law α(f)= α0 f (β), was estimated using a reference phantom method. The power spectral density was estimated using the short-time Fourier transform (STFT), Welch's periodogram, and Thomson's multitaper technique, and performance was analyzed when limiting the size of the parameter-estimation region. Errors were quantified by the bias and standard deviation of the α0 and β estimates, and by the overall power-law fit error (FE). For parameter estimation regions larger than ~34 pulse lengths (~1 cm for this experiment), an overall power-law FE of 4% was achieved with all spectral estimation methods. With smaller parameter estimation regions as in parametric image formation, the bias and standard deviation of the α0 and β estimates depended on the size of the parameter estimation region. Here, the multitaper method reduced the standard deviation of the α0 and β estimates compared with those using the other techniques. The results provide guidance for choosing methods for estimating the power spectral density in quantitative ultrasound methods.

  1. Frequency domain Monte Carlo simulation method for cross power spectral density driven by periodically pulsed spallation neutron source using complex-valued weight Monte Carlo

    International Nuclear Information System (INIS)

    Yamamoto, Toshihiro

    2014-01-01

    Highlights: • The cross power spectral density in ADS has correlated and uncorrelated components. • A frequency domain Monte Carlo method to calculate the uncorrelated one is developed. • The method solves the Fourier transformed transport equation. • The method uses complex-valued weights to solve the equation. • The new method reproduces well the CPSDs calculated with time domain MC method. - Abstract: In an accelerator driven system (ADS), pulsed spallation neutrons are injected at a constant frequency. The cross power spectral density (CPSD), which can be used for monitoring the subcriticality of the ADS, is composed of the correlated and uncorrelated components. The uncorrelated component is described by a series of the Dirac delta functions that occur at the integer multiples of the pulse repetition frequency. In the present paper, a Monte Carlo method to solve the Fourier transformed neutron transport equation with a periodically pulsed neutron source term has been developed to obtain the CPSD in ADSs. Since the Fourier transformed flux is a complex-valued quantity, the Monte Carlo method introduces complex-valued weights to solve the Fourier transformed equation. The Monte Carlo algorithm used in this paper is similar to the one that was developed by the author of this paper to calculate the neutron noise caused by cross section perturbations. The newly-developed Monte Carlo algorithm is benchmarked to the conventional time domain Monte Carlo simulation technique. The CPSDs are obtained both with the newly-developed frequency domain Monte Carlo method and the conventional time domain Monte Carlo method for a one-dimensional infinite slab. The CPSDs obtained with the frequency domain Monte Carlo method agree well with those with the time domain method. The higher order mode effects on the CPSD in an ADS with a periodically pulsed neutron source are discussed

  2. Characterizing the Spatial Density Functions of Neural Arbors

    Science.gov (United States)

    Teeter, Corinne Michelle

    Recently, it has been proposed that a universal function describes the way in which all arbors (axons and dendrites) spread their branches over space. Data from fish retinal ganglion cells as well as cortical and hippocampal arbors from mouse, rat, cat, monkey and human provide evidence that all arbor density functions (adf) can be described by a Gaussian function truncated at approximately two standard deviations. A Gaussian density function implies that there is a minimal set of parameters needed to describe an adf: two or three standard deviations (depending on the dimensionality of the arbor) and an amplitude. However, the parameters needed to completely describe an adf could be further constrained by a scaling law found between the product of the standard deviations and the amplitude of the function. In the following document, I examine the scaling law relationship in order to determine the minimal set of parameters needed to describe an adf. First, I find that the at, two-dimensional arbors of fish retinal ganglion cells require only two out of the three fundamental parameters to completely describe their density functions. Second, the three-dimensional, volume filling, cortical arbors require four fundamental parameters: three standard deviations and the total length of an arbor (which corresponds to the amplitude of the function). Next, I characterize the shape of arbors in the context of the fundamental parameters. I show that the parameter distributions of the fish retinal ganglion cells are largely homogenous. In general, axons are bigger and less dense than dendrites; however, they are similarly shaped. The parameter distributions of these two arbor types overlap and, therefore, can only be differentiated from one another probabilistically based on their adfs. Despite artifacts in the cortical arbor data, different types of arbors (apical dendrites, non-apical dendrites, and axons) can generally be differentiated based on their adfs. In addition, within

  3. INTERACTIVE VISUALIZATION OF PROBABILITY AND CUMULATIVE DENSITY FUNCTIONS

    KAUST Repository

    Potter, Kristin; Kirby, Robert Michael; Xiu, Dongbin; Johnson, Chris R.

    2012-01-01

    The probability density function (PDF), and its corresponding cumulative density function (CDF), provide direct statistical insight into the characterization of a random process or field. Typically displayed as a histogram, one can infer probabilities of the occurrence of particular events. When examining a field over some two-dimensional domain in which at each point a PDF of the function values is available, it is challenging to assess the global (stochastic) features present within the field. In this paper, we present a visualization system that allows the user to examine two-dimensional data sets in which PDF (or CDF) information is available at any position within the domain. The tool provides a contour display showing the normed difference between the PDFs and an ansatz PDF selected by the user and, furthermore, allows the user to interactively examine the PDF at any particular position. Canonical examples of the tool are provided to help guide the reader into the mapping of stochastic information to visual cues along with a description of the use of the tool for examining data generated from an uncertainty quantification exercise accomplished within the field of electrophysiology.

  4. Graphene oxide and adsorption of chloroform: A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Kuisma, Elena; Hansson, C. Fredrik; Lindberg, Th. Benjamin; Gillberg, Christoffer A.; Idh, Sebastian; Schröder, Elsebeth, E-mail: schroder@chalmers.se [Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg (Sweden)

    2016-05-14

    Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl{sub 3}) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

  5. Spectral analysis by correlation

    International Nuclear Information System (INIS)

    Fauque, J.M.; Berthier, D.; Max, J.; Bonnet, G.

    1969-01-01

    The spectral density of a signal, which represents its power distribution along the frequency axis, is a function which is of great importance, finding many uses in all fields concerned with the processing of the signal (process identification, vibrational analysis, etc...). Amongst all the possible methods for calculating this function, the correlation method (correlation function calculation + Fourier transformation) is the most promising, mainly because of its simplicity and of the results it yields. The study carried out here will lead to the construction of an apparatus which, coupled with a correlator, will constitute a set of equipment for spectral analysis in real time covering the frequency range 0 to 5 MHz. (author) [fr

  6. Measurement of the lepton τ spectral functions and applications to quantum chromodynamic

    International Nuclear Information System (INIS)

    Hoecker, A.

    1997-01-01

    This thesis presents measurements of the τ vector (V) and axial-vector (A) hadronic spectral functions and phenomenological studies in the framework of quantum chromodynamics (QCD). Using the hypothesis of conserved vector currents (CVC), the dominant two- and four-pion vector spectral functions are compared to the corresponding cross sections from e + e - annihilation. A combined fit of the pion form factor from τ decays and e + e - data is performed using different parametrizations. The mass and the width of the ρ ± (770) and the ρ 0 (770) are separately determined in order to extract possible isospin violating effects. The mass and width differences are measured to be M ρ ± (770) - M ρ 0 (770) =(0.0±1.0) MeV/c 2 and Γ ρ ± (770) - Γ ρ 0 (770) =(0.1 ± 1.9) MeV/c 2 . Several QCD chiral sum rules involving the difference (V - A) of the spectral functions are compared to their measurements. The Borel-transformed Das-Mathur-Okubo sum rule is used to measure the pion polarizability to be α E =(2.68±0.91) x 10 -4 fm 3 . The τ vector and axial-vector hadronic widths and certain spectral moments are exploited to measure α s and non-perturbative contributions at the τ mass scale. The best, and experimentally and theoretically most robust, determination of α s (M τ ) is obtained from the inclusive (V + A) fit that yields α s (M τ )= 0.348±0.017 giving α s (M Z )=0.1211 ± 0.0021 after the evolution to the mass of the Z boson. The approach of the Operator Product Expansion (OPE) is tested experimentally by means of an evolution of the τ hadronic width to masses smaller that the τ mass. Using the difference (V - A) of the spectral functions allows one to directly measure the dominant non-perturbative OPE dimension to be D=6.9±0.5. The vector spectral functions are used to improve the precision of the experimental determination of the hadronic contribution to the anomalous magnetic moment of the muon a μ =(g - 2)/2 and to the running of the QED

  7. Continuation of probability density functions using a generalized Lyapunov approach

    Energy Technology Data Exchange (ETDEWEB)

    Baars, S., E-mail: s.baars@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Viebahn, J.P., E-mail: viebahn@cwi.nl [Centrum Wiskunde & Informatica (CWI), P.O. Box 94079, 1090 GB, Amsterdam (Netherlands); Mulder, T.E., E-mail: t.e.mulder@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Kuehn, C., E-mail: ckuehn@ma.tum.de [Technical University of Munich, Faculty of Mathematics, Boltzmannstr. 3, 85748 Garching bei München (Germany); Wubs, F.W., E-mail: f.w.wubs@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Dijkstra, H.A., E-mail: h.a.dijkstra@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, NY (United States)

    2017-05-01

    Techniques from numerical bifurcation theory are very useful to study transitions between steady fluid flow patterns and the instabilities involved. Here, we provide computational methodology to use parameter continuation in determining probability density functions of systems of stochastic partial differential equations near fixed points, under a small noise approximation. Key innovation is the efficient solution of a generalized Lyapunov equation using an iterative method involving low-rank approximations. We apply and illustrate the capabilities of the method using a problem in physical oceanography, i.e. the occurrence of multiple steady states of the Atlantic Ocean circulation.

  8. Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2014-05-01

    We have studied the effect of nitrotyrosine on electronic properties of different single-wall carbon nanotubes by density functional theory. Optimal adsorption configurations of nitrotyrosine adsorbed on carbon nanotube have been determined by calculation of adsorption energy. Adsorption energies indicate that nitrotyrosine is chemisorbed on carbon nanotubes. It is found that the nitrotyrosine adsorption modifies the electronic properties of the semiconducting carbon nanotubes significantly and these nanotubes become n-type semiconductors, while the effect of nitrotyrosine on metallic carbon nanotubes is not considerable and these nanotubes remain metallic. Results clarify sensitivity of carbon nanotubes to nitrotyrosine adsorption and suggest the possibility of using carbon nanotubes as biosensor for nitrotyrosine detection.

  9. The density functional theory and the charged fluid molecular dynamics

    International Nuclear Information System (INIS)

    Hansen, J.P.; Zerah, G.

    1993-01-01

    Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs

  10. Visualization techniques for spatial probability density function data

    Directory of Open Access Journals (Sweden)

    Udeepta D Bordoloi

    2006-01-01

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

  11. Density functional theory for hydrogen storage materials: successes and opportunities

    International Nuclear Information System (INIS)

    Hector, L G Jr; Herbst, J F

    2008-01-01

    Solid state systems for hydrogen storage continue to be the focus of considerable international research, driven to a large extent by technological demands, especially for mobile applications. Density functional theory (DFT) has become a valuable tool in this effort. It has greatly expanded our understanding of the properties of known hydrides, including electronic structure, hydrogen bonding character, enthalpy of formation, elastic behavior, and vibrational energetics. Moreover, DFT holds substantial promise for guiding the discovery of new materials. In this paper we discuss, within the context of results from our own work, some successes and a few shortcomings of state-of-the-art DFT as applied to hydrogen storage materials

  12. Use of density functional theory in drug metabolism studies

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Jørgensen, Flemming Steen; Olsen, Lars

    2014-01-01

    INTRODUCTION: The cytochrome P450 enzymes (CYPs) metabolize many drug compounds. They catalyze a wide variety of reactions, and potentially, a large number of different metabolites can be generated. Density functional theory (DFT) has, over the past decade, been shown to be a powerful tool...... isoforms. This is probably due to the fact that the binding of the substrates is not the major determinant. When binding of the substrate plays a significant role, the well-known issue of determining the free energy of binding is the challenge. How approaches taking the protein environment into account...

  13. Relativistic Energy Density Functionals: Exotic modes of excitation

    International Nuclear Information System (INIS)

    Vretenar, D.; Paar, N.; Marketin, T.

    2008-01-01

    The framework of relativistic energy density functionals has been applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of β-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure have been investigated with the relativistic quasiparticle random-phase approximation. We present results for the evolution of low-lying dipole (pygmy) strength in neutron-rich nuclei, and charged-current neutrino-nucleus cross sections.

  14. Spectral synthesis in certain spaces of entire functions of exponential type and its applications

    International Nuclear Information System (INIS)

    Odinokov, O V

    2000-01-01

    We consider certain spaces P Ω of entire functions of exponential type in C n associated with a domain Ω element of R n that are in fact Laplace transforms of distributions in Ω. It is shown that any shift-invariant subspace of these functions admits spectral synthesis, that is, coincides with the closure of the linear span of the exponential polynomials contained in it. As an application of this result, we describe the solution space in P Ω of a system of homogeneous equations of infinite order for differential operators with characteristic functions infinitely differentiable in Ω

  15. Thermodynamics as a Foundation for Density Functional Theory

    International Nuclear Information System (INIS)

    Argaman, Nathan

    2014-01-01

    Density Functional Theory (DFT) is the method of choice for an ever increasing number of electronic structure computations (recently reaching 30,000 publications per year). It was founded in the sixties on the basis of the Hohenberg-Kohn theorem and the Kohn-Sham equations, which were originally proved and derived for electronic ground states. Alternatively, one may use thermodynamics to derive DFT for finite-temperature ensembles, with the ground-state theory recovered in the zero temperature limit. Specifically, the transformation from chemical potential µ to electron number N as a free variable may be directly generalized to clarify how DFT uses the density distribution n(r), rather than the external potential v(r), to specify a particular inhomogeneous electronic system. Relating interacting and non-interacting systems with the same n(r) distribution, one recovers not only the Kohn-Sham formulation, but also the so-called adiabatic connection theorem, which gives an explicit expression for the exchange-correlation energy in terms of the 'exchangecorrelation hole.' This derivation has the advantage of being constructive, rather than being based on a reductio ad absurdum argument. It thus serves as an excellent basis for a discussion of the approximations which are inevitably introduced, including the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA)

  16. Measurement of the spectral functions of vector current hadronic $\\tau$ decays

    CERN Document Server

    Barate, R; Décamp, D; Ghez, P; Goy, C; Lees, J P; Lucotte, A; Minard, M N; Nief, J Y; Pietrzyk, B; Casado, M P; Chmeissani, M; Comas, P; Crespo, J M; Delfino, M C; Fernández, E; Fernández-Bosman, M; Garrido, L; Juste, A; Martínez, M; Miquel, R; Mir, L M; Orteu, S; Padilla, C; Park, I C; Pascual, A; Perlas, J A; Riu, I; Sánchez, F; Teubert, F; Colaleo, A; Creanza, D; De Palma, M; Gelao, G; Iaselli, Giuseppe; Maggi, G; Maggi, M; Marinelli, N; Nuzzo, S; Ranieri, A; Raso, G; Ruggieri, F; Selvaggi, G; Silvestris, L; Tempesta, P; Tricomi, A; Zito, G; Huang, X; Lin, J; Ouyang, Q; Wang, T; Xie, Y; Xu, R; Xue, S; Zhang, J; Zhang, L; Zhao, W; Abbaneo, D; Alemany, R; Becker, U; Bazarko, A O; Bright-Thomas, P G; Cattaneo, M; Cerutti, F; Drevermann, H; Forty, Roger W; Frank, M; Hagelberg, R; Harvey, J; Janot, P; Jost, B; Kneringer, E; Knobloch, J; Lehraus, Ivan; Lutters, G; Mato, P; Minten, Adolf G; Moneta, L; Pacheco, A; Pusztaszeri, J F; Ranjard, F; Rensing, P E; Rizzo, G; Rolandi, Luigi; Schlatter, W D; Schmitt, M; Schneider, O; Tejessy, W; Tomalin, I R; Wachsmuth, H W; Wagner, A; Ajaltouni, Ziad J; Barrès, A; Boyer, C; Falvard, A; Ferdi, C; Gay, P; Guicheney, C; Henrard, P; Jousset, J; Michel, B; Monteil, S; Montret, J C; Pallin, D; Perret, P; Podlyski, F; Proriol, J; Rosnet, P; Rossignol, J M; Fearnley, Tom; Hansen, J B; Hansen, J D; Hansen, J R; Hansen, P H; Nilsson, B S; Rensch, B; Wäänänen, A; Daskalakis, G; Kyriakis, A; Markou, C; Simopoulou, Errietta; Siotis, I; Vayaki, Anna; Blondel, A; Bonneaud, G R; Brient, J C; Bourdon, P; Rougé, A; Rumpf, M; Valassi, Andrea; Verderi, M; Videau, H L; Candlin, D J; Parsons, M I; Focardi, E; Parrini, G; Zachariadou, K; Corden, M; Georgiopoulos, C H; Jaffe, D E; Antonelli, A; Bencivenni, G; Bologna, G; Bossi, F; Campana, P; Capon, G; Casper, David William; Chiarella, V; Felici, G; Laurelli, P; Mannocchi, G; Murtas, F; Murtas, G P; Passalacqua, L; Pepé-Altarelli, M; Curtis, L; Dorris, S J; Halley, A W; Knowles, I G; Lynch, J G; O'Shea, V; Raine, C; Scarr, J M; Smith, K; Teixeira-Dias, P; Thompson, A S; Thomson, E; Thomson, F; Turnbull, R M; Geweniger, C; Graefe, G; Hanke, P; Hansper, G; Hepp, V; Kluge, E E; Putzer, A; Schmidt, M; Sommer, J; Tittel, K; Werner, S; Wunsch, M; Beuselinck, R; Binnie, David M; Cameron, W; Dornan, Peter J; Girone, M; Goodsir, S M; Martin, E B; Moutoussi, A; Nash, J; Sedgbeer, J K; Stacey, A M; Williams, M D; Dissertori, G; Girtler, P; Kuhn, D; Rudolph, G; Betteridge, A P; Bowdery, C K; Colrain, P; Crawford, G; Finch, A J; Foster, F; Hughes, G; Sloan, Terence; Williams, M I; Galla, A; Giehl, I; Greene, A M; Hoffmann, C; Jakobs, K; Kleinknecht, K; Quast, G; Renk, B; Rohne, E; Sander, H G; Van Gemmeren, P; Zeitnitz, C; Aubert, Jean-Jacques; Benchouk, C; Bonissent, A; Bujosa, G; Calvet, D; Carr, J; Coyle, P; Diaconu, C A; Etienne, F; Konstantinidis, N P; Leroy, O; Motsch, F; Payre, P; Rousseau, D; Talby, M; Sadouki, A; Thulasidas, M; Trabelsi, K; Aleppo, M; Ragusa, F; Berlich, R; Blum, Walter; Büscher, V; Dietl, H; Dydak, Friedrich; Ganis, G; Gotzhein, C; Kroha, H; Lütjens, G; Lutz, Gerhard; Männer, W; Moser, H G; Richter, R H; Rosado-Schlosser, A; Schael, S; Settles, Ronald; Seywerd, H C J; Saint-Denis, R; Stenzel, H; Wiedenmann, W; Wolf, G; Boucrot, J; Callot, O; Chen, S; Choi, Y; Cordier, A; Davier, M; Duflot, L; Grivaz, J F; Heusse, P; Höcker, A; Jacholkowska, A; Jacquet, M; Kim, D W; Le Diberder, F R; Lefrançois, J; Lutz, A M; Nikolic, I A; Schune, M H; Simion, S; Tournefier, E; Veillet, J J; Videau, I; Zerwas, D; Azzurri, P; Bagliesi, G; Batignani, G; Bettarini, S; Bozzi, C; Calderini, G; Carpinelli, M; Ciocci, M A; Ciulli, V; Dell'Orso, R; Fantechi, R; Ferrante, I; Foà, L; Forti, F; Giassi, A; Giorgi, M A; Gregorio, A; Ligabue, F; Lusiani, A; Marrocchesi, P S; Messineo, A; Palla, Fabrizio; Sanguinetti, G; Sciabà, A; Spagnolo, P; Steinberger, Jack; Tenchini, Roberto; Tonelli, G; Vannini, C; Venturi, A; Verdini, P G; Blair, G A; Bryant, L M; Chambers, J T; Gao, Y; Green, M G; Medcalf, T; Perrodo, P; Strong, J A; Von Wimmersperg-Töller, J H; Botterill, David R; Clifft, R W; Edgecock, T R; Haywood, S; Maley, P; Norton, P R; Thompson, J C; Wright, A E; Bloch-Devaux, B; Colas, P; Emery, S; Kozanecki, Witold; Lançon, E; Lemaire, M C; Locci, E; Pérez, P; Rander, J; Renardy, J F; Roussarie, A; Schuller, J P; Schwindling, J; Trabelsi, A; Vallage, B; Black, S N; Dann, J H; Johnson, R P; Kim, H Y; Litke, A M; McNeil, M A; Taylor, G; Booth, C N; Boswell, R; Brew, C A J; Cartwright, S L; Combley, F; Kelly, M S; Lehto, M H; Newton, W M; Reeve, J; Thompson, L F; Böhrer, A; Brandt, S; Cowan, G D; Grupen, Claus; Saraiva, P; Smolik, L; Stephan, F; Apollonio, M; Bosisio, L; Della Marina, R; Giannini, G; Gobbo, B; Musolino, G; Rothberg, J E; Wasserbaech, S R; Armstrong, S R; Charles, E; Elmer, P; Ferguson, D P S; Gao, Y S; González, S; Greening, T C; Hayes, O J; Hu, H; Jin, S; McNamara, P A; Nachtman, J M; Nielsen, J; Orejudos, W; Pan, Y B; Saadi, Y; Scott, I J; Walsh, J; Wu Sau Lan; Wu, X; Yamartino, J M; Zobernig, G

    1997-01-01

    A measurement of the spectral functions of non-strange tau vector current final states is presented, using 124,358 tau pairs recorded by the ALEPH detector at LEP during the years 1991 to 1994. The spectral functions of the dominant two- and four-pion tau decay channels are compared to published results of e+e- annihilation experiments via isospin rotation. A combined fit of the pion form factor from tau decays and e+e- data is performed using different parametrizations. The mass and the width of the charged and the neutral rho(770) are separately determined in order to extract possible isospin violating effects. The mass and width differences are measured to be M(rho^+/-(770)) - M(rho^0(770)) = (0.0 +/- 1.0) MeV/c^2 and Gamma(rho^+/-(770)) - Gamma(rho^0(770)) = (0.1 +/- 1.9) MeV/c^2.

  17. Simulation and Analysis of Spectral Response Function and Bandwidth of Spectrometer

    Directory of Open Access Journals (Sweden)

    Zhenyu Gao

    2016-01-01

    Full Text Available A simulation method for acquiring spectrometer’s Spectral Response Function (SRF based on Huygens Point Spread Function (PSF is suggested. Taking into account the effects of optical aberrations and diffraction, the method can obtain the fine SRF curve and corresponding spectral bandwidth at any nominal wavelength as early as in the design phase. A prism monochromator is proposed for illustrating the simulation procedure. For comparison, a geometrical ray-tracing method is also provided, with bandwidth deviations varying from 5% at 250 nm to 25% at 2400 nm. Further comparison with reported experiments shows that the areas of the SRF profiles agree to about 1%. However, the weak scattered background light on the level of 10−4 to 10−5 observed by experiment could not be covered by this simulation. This simulation method is a useful tool for forecasting the performance of an underdesigned spectrometer.

  18. A Loudness Function for Maintaining Spectral Balance at Changing Sound Pressure Levels

    DEFF Research Database (Denmark)

    Nielsen, Sofus Birkedal

    Our perception of loudness is a function of frequency as well as sound pressure level as described in ISO226:2003: Normal Equal Loudness Level Contours, which describes the needed sound pressure level for pure tones to be perceived equally loud. At a music performance, this is taking care...... of by the sound engineer by listening to the individual sound sources and adjust and equalize them to the wanted spectral balance including the whole chain of audio equipment and surroundings. At a live venue the sound pressure level will normally change during a concert, and typically increase over time......B is doubling of the effect to the loudspeakers). A level depending digital loudness function has been made based on ISO226:2003, and will be demonstrated. It can maintain the spectral balance at alternating levels and is based on fractional order digital filters. Tutorial. Abstract T3.3 (30th August 16:00 - 17...

  19. Conserving relativistic many-body approach: Equation of state, spectral function, and occupation probabilities of nuclear matter

    International Nuclear Information System (INIS)

    de Jong, F.; Malfliet, R.

    1991-01-01

    Starting from a relativistic Lagrangian we derive a ''conserving'' approximation for the description of nuclear matter. We show this to be a nontrivial extension over the relativistic Dirac-Brueckner scheme. The saturation point of the equation of state calculated agrees very well with the empirical saturation point. The conserving character of the approach is tested by means of the Hugenholtz--van Hove theorem. We find the theorem fulfilled very well around saturation. A new value for compression modulus is derived, K=310 MeV. Also we calculate the occupation probabilities at normal nuclear matter densities by means of the spectral function. The average depletion κ of the Fermi sea is found to be κ∼0.11

  20. Energetics of cyclohexane isomers: a density-functional study

    International Nuclear Information System (INIS)

    Lee, Chang Yol

    1999-01-01

    The binding energies and the geometric structures of conformational isomers of cyclohexane (C 6 H 12 ) are determined from the density-functional theory combined with ultrasoft pseudopotentials and gradient-corrected nonlocal exchange-correlation functionals. The ground-state chair conformation is found to have a binding energy of 99.457 eV, and the metastable twist-boat conformation has 99.161 eV. The chair conformation converts to another conformation via a half-chair conformation with an energy barrier of 0.507 eV whereas the twist-boat conformation converts to another twist-boat conformation via a boat conformation with a much smaller energy barrier of 0.015 eV

  1. Surface regulated arsenenes as Dirac materials: From density functional calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  2. Building a universal nuclear energy density functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Nazarewicz, Witold [Univ. of Tennessee, Knoxville, TN (United States)

    2012-07-01

    The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties. Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data. Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  3. Inclusion of Dispersion Effects in Density Functional Theory

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas

    on fitting to high-level ab initio and experimental results. The fitting scheme, based on Baysian theory, focuses on the three aspects: a) model space, b) datasets, and c) model selection. The model space consists of a flexible expansion of the exchange enhancement factor in the generalized gradient......In this thesis, applications and development will be presented within the field of van der Waals interactions in density functional theory. The thesis is based on the three projects: i) van der Waals interactions effect on the structure of liquid water at ambient conditions, ii) development......-range van der Waals interactions is essential to describe the adsorption/desorption process and commonly used generalized gradient approximation functionals are seen to be incapable of this....

  4. Geometry-based density functional theory an overview

    CERN Document Server

    Schmidt, M

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  5. Geometry-based density functional theory: an overview

    Science.gov (United States)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  6. Geometry-based density functional theory: an overview

    International Nuclear Information System (INIS)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls

  7. Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsaecker functional

    International Nuclear Information System (INIS)

    Garcia-Aldea, David; Alvarellos, J. E.

    2008-01-01

    We propose a kinetic energy density functional scheme with nonlocal terms based on the von Weizsaecker functional, instead of the more traditional approach where the nonlocal terms have the structure of the Thomas-Fermi functional. The proposed functionals recover the exact kinetic energy and reproduce the linear response function of homogeneous electron systems. In order to assess their quality, we have tested the total kinetic energies as well as the kinetic energy density for atoms. The results show that these nonlocal functionals give as good results as the most sophisticated functionals in the literature. The proposed scheme for constructing the functionals means a step ahead in the field of fully nonlocal kinetic energy functionals, because they are capable of giving better local behavior than the semilocal functionals, yielding at the same time accurate results for total kinetic energies. Moreover, the functionals enjoy the possibility of being evaluated as a single integral in momentum space if an adequate reference density is defined, and then quasilinear scaling for the computational cost can be achieved

  8. The exponential function expansion of the intra-nodal cross sections for the spectral history gradient correction

    International Nuclear Information System (INIS)

    Cho, J. Y.; Noh, J. M.; Cheong, H. K.; Choo, H. K.

    1998-01-01

    In order to simplify the previous spectral history effect correction based on the polynomial expansion nodal method, a new spectral history effect correction is proposed. The new spectral history correction eliminates four microscopic depletion points out of total 13 depletion points in the previous correction by approximating the group cross sections with exponential function. The neutron flux to homogenize the group cross sections for the correction of the spectral history effect is calculated by the analytic function expansion nodal method in stead of the conventional polynomial expansion nodal method. This spectral history correction model is verified against the three MOX benchmark cores: a checkerboard type, a small core with 25 fuel assemblies, and a large core with 177 fuel assemblies. The benchmark results prove that this new spectral history correction model is superior to the previous one even with the reduced number of the local microscopic depletion points

  9. Microscopic aspects of wetting using classical density functional theory

    Science.gov (United States)

    Yatsyshin, P.; Durán-Olivencia, M.-A.; Kalliadasis, S.

    2018-07-01

    Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid–fluid and fluid–substrate intermolecular interactions brings about an entire ‘zoo’ of possible fluid configurations, such as liquid films with a thickness of a few nanometers, liquid nanodrops and liquid bridges. These fluid configurations are often associated with phase transitions occurring at the solid–gas interface and at lengths of just several molecular diameters away from the substrate. In this special issue article, we demonstrate how a fully microscopic classical density-functional framework can be applied to the efficient, rational and systematic exploration of the rich phase space of wetting phenomena. We consider a number of model prototype systems such as wetting on a planar wall, a chemically patterned wall and a wedge. Through density-functional computations we demonstrate that for these simply structured substrates the behaviour of the solid–gas interface is already highly complex and non-trivial.

  10. JDFTx: Software for joint density-functional theory

    Directory of Open Access Journals (Sweden)

    Ravishankar Sundararaman

    2017-01-01

    Full Text Available Density-functional theory (DFT has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units. This code hosts the development of joint density-functional theory (JDFT that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.

  11. Density-functional theory simulation of large quantum dots

    Science.gov (United States)

    Jiang, Hong; Baranger, Harold U.; Yang, Weitao

    2003-10-01

    Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

  12. Functional renormalization group and Kohn-Sham scheme in density functional theory

    Science.gov (United States)

    Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

    2018-04-01

    Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

  13. Relationship between the Wigner function and the probability density function in quantum phase space representation

    International Nuclear Information System (INIS)

    Li Qianshu; Lue Liqiang; Wei Gongmin

    2004-01-01

    This paper discusses the relationship between the Wigner function, along with other related quasiprobability distribution functions, and the probability density distribution function constructed from the wave function of the Schroedinger equation in quantum phase space, as formulated by Torres-Vega and Frederick (TF). At the same time, a general approach in solving the wave function of the Schroedinger equation of TF quantum phase space theory is proposed. The relationship of the wave functions between the TF quantum phase space representation and the coordinate or momentum representation is thus revealed

  14. Radiometric Normalization of Temporal Images Combining Automatic Detection of Pseudo-Invariant Features from the Distance and Similarity Spectral Measures, Density Scatterplot Analysis, and Robust Regression

    Directory of Open Access Journals (Sweden)

    Ana Paula Ferreira de Carvalho

    2013-05-01

    Full Text Available Radiometric precision is difficult to maintain in orbital images due to several factors (atmospheric conditions, Earth-sun distance, detector calibration, illumination, and viewing angles. These unwanted effects must be removed for radiometric consistency among temporal images, leaving only land-leaving radiances, for optimum change detection. A variety of relative radiometric correction techniques were developed for the correction or rectification of images, of the same area, through use of reference targets whose reflectance do not change significantly with time, i.e., pseudo-invariant features (PIFs. This paper proposes a new technique for radiometric normalization, which uses three sequential methods for an accurate PIFs selection: spectral measures of temporal data (spectral distance and similarity, density scatter plot analysis (ridge method, and robust regression. The spectral measures used are the spectral angle (Spectral Angle Mapper, SAM, spectral correlation (Spectral Correlation Mapper, SCM, and Euclidean distance. The spectral measures between the spectra at times t1 and t2 and are calculated for each pixel. After classification using threshold values, it is possible to define points with the same spectral behavior, including PIFs. The distance and similarity measures are complementary and can be calculated together. The ridge method uses a density plot generated from images acquired on different dates for the selection of PIFs. In a density plot, the invariant pixels, together, form a high-density ridge, while variant pixels (clouds and land cover changes are spread, having low density, facilitating its exclusion. Finally, the selected PIFs are subjected to a robust regression (M-estimate between pairs of temporal bands for the detection and elimination of outliers, and to obtain the optimal linear equation for a given set of target points. The robust regression is insensitive to outliers, i.e., observation that appears to deviate

  15. Multiscale time-dependent density functional theory: Demonstration for plasmons.

    Science.gov (United States)

    Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

    2017-08-07

    Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

  16. Abnormal Functional Connectivity Density in Post-traumatic Stress Disorder.

    Science.gov (United States)

    Zhang, Youxue; Xie, Bing; Chen, Heng; Li, Meiling; Liu, Feng; Chen, Huafu

    2016-05-01

    Post-traumatic stress disorder (PTSD) is a psychiatric disorder that occurs in individuals who have experienced life-threatening mental traumas. Previous neuroimaging studies have indicated that the pathology of PTSD may be associated with the abnormal functional integration among brain regions. In the current study, we used functional connectivity density (FCD) mapping, a novel voxel-wise data-driven approach based on graph theory, to explore aberrant FC through the resting-state functional magnetic resonance imaging of the PTSD. We calculated both short- and long-range FCD in PTSD patients and healthy controls (HCs). Compared with HCs, PTSD patients showed significantly increased long-range FCD in the left dorsolateral prefrontal cortex (DLPFC), but no abnormal short-range FCD was found in PTSD. Furthermore, seed-based FC analysis of the left DLPFC showed increased connectivity in the left superior parietal lobe and visual cortex of PTSD patients. The results suggested that PTSD patients experienced a disruption of intrinsic long-range functional connections in the fronto-parietal network and visual cortex, which are associated with attention control and visual information processing.

  17. Density functional theory of the electrical double layer: the RFD functional

    International Nuclear Information System (INIS)

    Gillespie, Dirk; Valisko, Monika; Boda, Dezso

    2005-01-01

    Density functional theory (DFT) of electrolytes is applied to the electrical double layer under a wide range of conditions. The ions are charged, hard spheres of different size and valence, and the wall creating the double layer is uncharged, weakly charged, and strongly charged. Under all conditions, the density and electrostatic potential profiles calculated using the recently proposed RFD electrostatic functional (Gillespie et al 2002 J. Phys.: Condens. Matter 14 12129; 2003 Phys. Rev. E 68 031503) compare well to Monte Carlo simulations. When the wall is strongly charged, the RFD functional results agree with the results of a simpler perturbative electrostatic DFT, but the two functionals' results qualitatively disagree when the wall is uncharged or weakly charged. The RFD functional reproduces these phenomena of weakly charged double layers. It also reproduces bulk thermodynamic quantities calculated from pair correlation functions

  18. 47 CFR 25.223 - Off-axis EIRP spectral density limits for feeder link earth stations in the 17/24 GHz BSS.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 2 2010-10-01 2010-10-01 false Off-axis EIRP spectral density limits for feeder link earth stations in the 17/24 GHz BSS. 25.223 Section 25.223 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE COMMUNICATIONS Technical Standards § 25...

  19. Effective spectral densities for system-environment dynamics at conical intersections: S{sub 2}-S{sub 1} conical intersection in pyrazine

    Energy Technology Data Exchange (ETDEWEB)

    Martinazzo, Rocco [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, 20122 Milan (Italy); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Martelli, Fausto [Department of Physical Chemistry and Electrochemistry, University of Milan, Via Golgi 19, 20122 Milan (Italy); Departement de Chimie, Ecole Normale Superieure, 24 rue Lhomond, F-75231 Paris cedex 05 (France); Burghardt, Irene, E-mail: irene.burghardt@ens.fr [Departement de Chimie, Ecole Normale Superieure, 24 rue Lhomond, F-75231 Paris cedex 05 (France)

    2010-11-25

    Graphical abstract: The effect of high-dimensional environments on conical intersections can be described by hierarchies of approximate spectral densities, which translate to truncated effective-mode chains in the time domain. Abstract: A recently developed effective-mode representation is employed to characterize the influence of a multi-dimensional environment on the S{sub 2}-S{sub 1} conical intersection in pyrazine, taken as a paradigm case of high-dimensional dynamics at a conical intersection. We consider a simplified model by which four modes are strongly coupled to the electronic subsystem while a number of weakly coupled tuning modes, inducing energy gap fluctuations, are sampled from a spectral density. The latter is approximated by a series of simplified spectral densities which can be cast into a continued-fraction form, as previously demonstrated in Hughes et al. (K.H. Hughes, C.D. Christ, I. Burghardt, J. Chem. Phys. 131 (2009) 124108). In the time domain, the hierarchy of spectral densities translates to truncated effective-mode chains with a Markovian or quasi-Markovian (Rubin type) closure. A sequential deconvolution procedure is employed to generate this chain representation. The implications for the ultrafast dynamics and its representation in terms of reduced-dimensional models are discussed.

  20. WE-FG-207B-02: Material Reconstruction for Spectral Computed Tomography with Detector Response Function

    International Nuclear Information System (INIS)

    Liu, J; Gao, H

    2016-01-01

    Purpose: Different from the conventional computed tomography (CT), spectral CT based on energy-resolved photon-counting detectors is able to provide the unprecedented material composition. However, an important missing piece for accurate spectral CT is to incorporate the detector response function (DRF), which is distorted by factors such as pulse pileup and charge-sharing. In this work, we propose material reconstruction methods for spectral CT with DRF. Methods: The polyenergetic X-ray forward model takes the DRF into account for accurate material reconstruction. Two image reconstruction methods are proposed: a direct method based on the nonlinear data fidelity from DRF-based forward model; a linear-data-fidelity based method that relies on the spectral rebinning so that the corresponding DRF matrix is invertible. Then the image reconstruction problem is regularized with the isotropic TV term and solved by alternating direction method of multipliers. Results: The simulation results suggest that the proposed methods provided more accurate material compositions than the standard method without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Conclusion: We have proposed material reconstruction methods for spectral CT with DRF, whichprovided more accurate material compositions than the standard methods without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Jiulong Liu and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

  1. Spectrally Resolved and Functional Super-resolution Microscopy via Ultrahigh-Throughput Single-Molecule Spectroscopy.

    Science.gov (United States)

    Yan, Rui; Moon, Seonah; Kenny, Samuel J; Xu, Ke

    2018-03-20

    As an elegant integration of the spatial and temporal dimensions of single-molecule fluorescence, single-molecule localization microscopy (SMLM) overcomes the diffraction-limited resolution barrier of optical microscopy by localizing single molecules that stochastically switch between fluorescent and dark states over time. While this type of super-resolution microscopy (SRM) technique readily achieves remarkable spatial resolutions of ∼10 nm, it typically provides no spectral information. Meanwhile, current scanning-based single-location approaches for mapping the positions and spectra of single molecules are limited by low throughput and are difficult to apply to densely labeled (bio)samples. In this Account, we summarize the rationale, design, and results of our recent efforts toward the integration of the spectral dimension of single-molecule fluorescence with SMLM to achieve spectrally resolved SMLM (SR-SMLM) and functional SRM ( f-SRM). By developing a wide-field scheme for spectral measurement and implementing single-molecule fluorescence on-off switching typical of SMLM, we first showed that in densely labeled (bio)samples it is possible to record the fluorescence spectra and positions of millions of single molecules synchronously within minutes, giving rise to ultrahigh-throughput single-molecule spectroscopy and SR-SMLM. This allowed us to first show statistically that for many dyes, single molecules of the same species exhibit near identical emission in fixed cells. This narrow distribution of emission wavelengths, which contrasts markedly with previous results at solid surfaces, allowed us to unambiguously identify single molecules of spectrally similar dyes. Crosstalk-free, multiplexed SRM was thus achieved for four dyes that were merely 10 nm apart in emission spectrum, with the three-dimensional SRM images of all four dyes being automatically aligned within one image channel. The ability to incorporate single-molecule fluorescence measurement with

  2. MR-guided dynamic PET reconstruction with the kernel method and spectral temporal basis functions

    Science.gov (United States)

    Novosad, Philip; Reader, Andrew J.

    2016-06-01

    Recent advances in dynamic positron emission tomography (PET) reconstruction have demonstrated that it is possible to achieve markedly improved end-point kinetic parameter maps by incorporating a temporal model of the radiotracer directly into the reconstruction algorithm. In this work we have developed a highly constrained, fully dynamic PET reconstruction algorithm incorporating both spectral analysis temporal basis functions and spatial basis functions derived from the kernel method applied to a co-registered T1-weighted magnetic resonance (MR) image. The dynamic PET image is modelled as a linear combination of spatial and temporal basis functions, and a maximum likelihood estimate for the coefficients can be found using the expectation-maximization (EM) algorithm. Following reconstruction, kinetic fitting using any temporal model of interest can be applied. Based on a BrainWeb T1-weighted MR phantom, we performed a realistic dynamic [18F]FDG simulation study with two noise levels, and investigated the quantitative performance of the proposed reconstruction algorithm, comparing it with reconstructions incorporating either spectral analysis temporal basis functions alone or kernel spatial basis functions alone, as well as with conventional frame-independent reconstruction. Compared to the other reconstruction algorithms, the proposed algorithm achieved superior performance, offering a decrease in spatially averaged pixel-level root-mean-square-error on post-reconstruction kinetic parametric maps in the grey/white matter, as well as in the tumours when they were present on the co-registered MR image. When the tumours were not visible in the MR image, reconstruction with the proposed algorithm performed similarly to reconstruction with spectral temporal basis functions and was superior to both conventional frame-independent reconstruction and frame-independent reconstruction with kernel spatial basis functions. Furthermore, we demonstrate that a joint spectral

  3. Comparison of the surface ion density of silica gel evaluated via spectral induced polarization versus acid-base titration

    Science.gov (United States)

    Hao, Na; Moysey, Stephen M. J.; Powell, Brian A.; Ntarlagiannis, Dimitrios

    2016-12-01

    Surface complexation models are widely used with batch adsorption experiments to characterize and predict surface geochemical processes in porous media. In contrast, the spectral induced polarization (SIP) method has recently been used to non-invasively monitor in situ subsurface chemical reactions in porous media, such as ion adsorption processes on mineral surfaces. Here we compare these tools for investigating surface site density changes during pH-dependent sodium adsorption on a silica gel. Continuous SIP measurements were conducted using a lab scale column packed with silica gel. A constant inflow of 0.05 M NaCl solution was introduced to the column while the influent pH was changed from 7.0 to 10.0 over the course of the experiment. The SIP measurements indicate that the pH change caused a 38.49 ± 0.30 μS cm- 1 increase in the imaginary conductivity of the silica gel. This increase is thought to result from deprotonation of silanol groups on the silica gel surface caused by the rise in pH, followed by sorption of Na+ cations. Fitting the SIP data using the mechanistic model of Leroy et al. (Leroyet al., 2008), which is based on the triple layer model of a mineral surface, we estimated an increase in the silica gel surface site density of 26.9 × 1016 sites m- 2. We independently used a potentiometric acid-base titration data for the silica gel to calibrate the triple layer model using the software FITEQL and observed a total increase in the surface site density for sodium sorption of 11.2 × 1016 sites m- 2, which is approximately 2.4 times smaller than the value estimated using the SIP model. By simulating the SIP response based on the calibrated surface complexation model, we found a moderate association between the measured and estimated imaginary conductivity (R2 = 0.65). These results suggest that the surface complexation model used here does not capture all mechanisms contributing to polarization of the silica gel captured by the SIP data.

  4. Injection space charge: enlargements of flux density functioning point choice

    International Nuclear Information System (INIS)

    Ropert, A.

    In Saturne, injection consists of a synchrobetatron filling of the chamber, with the goal of providing a beam with the following characteristics circulating in the machine: horizontal flux density 90 πmm mrd, vertical flux density 210 πmm mrd, dispersion in moments +- 7 x 10 -3 , and number of particles 2 x 10 12 . The determination of the principal injection parameters was made by means of GOC calculation programs. The goal of this study is to show a certain number of phenomena induced by the forces due to space charge and left suspended up to this point: variations in the intensity injectable into the machine extension of the beam occupation zone in the ν/sub x'/ ν/sub z/ diagram, and turn-turn interactions. The effects of the space charge lead to a deterioration of the injected beam for certain functioning points leading to the selection of a zone in the ν/sub x'/ ν/sub z/ diagram that is particularly suitable for beam injection

  5. Building A Universal Nuclear Energy Density Functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Furnstahl, Dick [The Ohio State Univ., Columbus, OH (United States); Horoi, Mihai [Central Michigan Univ., Mount Pleasant, MI (United States); Lusk, Rusty [Argonne National Lab. (ANL), Argonne, IL (United States); Nazarewicz, Witek [Univ. of Tennessee, Knoxville, TN (United States); Ng, Esmond [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Thompson, Ian [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vary, James [Iowa State Univ., Ames, IA (United States)

    2012-09-30

    During the period of Dec. 1 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. The main physics areas of UNEDF, defined at the beginning of the project, were: ab initio structure; ab initio functionals; DFT applications; DFT extensions; reactions.

  6. Interactive design of probability density functions for shape grammars

    KAUST Repository

    Dang, Minh

    2015-11-02

    A shape grammar defines a procedural shape space containing a variety of models of the same class, e.g. buildings, trees, furniture, airplanes, bikes, etc. We present a framework that enables a user to interactively design a probability density function (pdf) over such a shape space and to sample models according to the designed pdf. First, we propose a user interface that enables a user to quickly provide preference scores for selected shapes and suggest sampling strategies to decide which models to present to the user to evaluate. Second, we propose a novel kernel function to encode the similarity between two procedural models. Third, we propose a framework to interpolate user preference scores by combining multiple techniques: function factorization, Gaussian process regression, autorelevance detection, and l1 regularization. Fourth, we modify the original grammars to generate models with a pdf proportional to the user preference scores. Finally, we provide evaluations of our user interface and framework parameters and a comparison to other exploratory modeling techniques using modeling tasks in five example shape spaces: furniture, low-rise buildings, skyscrapers, airplanes, and vegetation.

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

    Science.gov (United States)

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

    2011-08-28

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

  8. Density functional theory studies of transition metal nanoparticles in catalysis

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua

    2013-01-01

    Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (

  9. Nitrotyrosine adsorption on defective graphene: A density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2015-06-01

    We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

  10. Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

    Directory of Open Access Journals (Sweden)

    George Fitzgerald

    2002-04-01

    Full Text Available Abstract: We report detailed density functional theory (DFT calculations of important mechanisms in the methanol to gasoline (MTG process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using all-electron periodic supercell calculations and recently developed geometry optimization and transition state search algorithms. We have further investigated the formation of ethanol and have identified a different mechanism than previously reported [1], a reaction where water does not play any visible role. Contrary to recent cluster calculations, we were not able to find a stable surface ylide structure. However, a stable ylide structure built into the zeolite framework was found to be possible, albeit a very high reaction barrier.

  11. Descriptions of carbon isotopes within the energy density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Atef [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia and Department of Physics, Al-Azhar University, 71524 Assiut (Egypt); Cheong, Lee Yen; Yahya, Noorhana [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Tammam, M. [Department of Physics, Al-Azhar University, 71524 Assiut (Egypt)

    2014-10-24

    Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.

  12. Descriptions of carbon isotopes within the energy density functional theory

    International Nuclear Information System (INIS)

    Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana; Tammam, M.

    2014-01-01

    Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in 15 C, 17 C and 19 C, and the two-neutron halo structures in 16 C and 22 C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations

  13. Probability density functions for CP-violating rephasing invariants

    Science.gov (United States)

    Fortin, Jean-François; Giasson, Nicolas; Marleau, Luc

    2018-05-01

    The implications of the anarchy principle on CP violation in the lepton sector are investigated. A systematic method is introduced to compute the probability density functions for the CP-violating rephasing invariants of the PMNS matrix from the Haar measure relevant to the anarchy principle. Contrary to the CKM matrix which is hierarchical, it is shown that the Haar measure, and hence the anarchy principle, are very likely to lead to the observed PMNS matrix. Predictions on the CP-violating Dirac rephasing invariant |jD | and Majorana rephasing invariant |j1 | are also obtained. They correspond to 〈 |jD | 〉 Haar = π / 105 ≈ 0.030 and 〈 |j1 | 〉 Haar = 1 / (6 π) ≈ 0.053 respectively, in agreement with the experimental hint from T2K of | jDexp | ≈ 0.032 ± 0.005 (or ≈ 0.033 ± 0.003) for the normal (or inverted) hierarchy.

  14. Nuclear level density and gamma strength function in 64Fe

    Science.gov (United States)

    Smith, M. K.; Spyrou, A.; Ahn, T.; Dombos, A. C.; Liddick, S. N.; Montes, F.; Naqvi, F.; Richman, D.; Schatz, H.; Brown, J.; Childers, K.; Crider, B. P.; Prokop, C. J.; Deleeuw, E.; Deyoung, P. A.; Langer, C.; Lewis, R.; Meisel, Z.; Pereira, J.; Quinn, S. J.; Schmidt, K.; Larsen, A. C.; Guttormsen, M.

    2017-09-01

    The Fe-Cd mass region exhibits enhanced collectivity and an unexpected increased in gamma-decay probability at low energies. These effects could be significant for r-process nucleosynthesis, where masses, beta-decay probabilities, and neutron capture cross sections are among the most important inputs. Neutron capture is notoriously difficult to measure; so the recent development of an indirect technique to constrain neutron-captures far from stability is especially valuable. This is the beta-Oslo method, which allows the extraction of the nuclear level density and gamma-ray strength function to compute neutron-capture cross sections. This work reports on 64Fe, populated via beta-decay of 64Mn at the National Superconducting Cyclotron Laboratory and measured with the 4pi Summing NaI (SuN) total gamma-ray spectrometer.

  15. Density functional theory study of Al-doped hematite

    International Nuclear Information System (INIS)

    Rivera, Richard; Stashans, Arvids; Piedra, Lorena; Pinto, Henry P

    2012-01-01

    Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped α-Fe 2 O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that α-Fe 2 O 3 doped with aluminum might not act as an antiferromagnetic substance.

  16. Molecular structures from density functional calculations with simulated annealing

    International Nuclear Information System (INIS)

    Jones, R.O.

    1991-01-01

    The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)

  17. Fundamentals of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Marques, Miguel A.L.; Rubio, Angel

    2012-01-01

    There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. (orig.)

  18. Analysis of multi-layered films. [determining dye densities by applying a regression analysis to the spectral response of the composite transparency

    Science.gov (United States)

    Scarpace, F. L.; Voss, A. W.

    1973-01-01

    Dye densities of multi-layered films are determined by applying a regression analysis to the spectral response of the composite transparency. The amount of dye in each layer is determined by fitting the sum of the individual dye layer densities to the measured dye densities. From this, dye content constants are calculated. Methods of calculating equivalent exposures are discussed. Equivalent exposures are a constant amount of energy over a limited band-width that will give the same dye content constants as the real incident energy. Methods of using these equivalent exposures for analysis of photographic data are presented.

  19. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

    Science.gov (United States)

    Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-09-08

    We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

  20. Spectral characterization of plastic scintillation detector response as a function of magnetic field strength

    Science.gov (United States)

    Simiele, E.; Kapsch, R.-P.; Ankerhold, U.; Culberson, W.; DeWerd, L.

    2018-04-01

    The purpose of this work was to characterize intensity and spectral response changes in a plastic scintillation detector (PSD) as a function of magnetic field strength. Spectra measurements as a function of magnetic field strength were performed using an optical spectrometer. The response of both a PSD and PMMA fiber were investigated to isolate the changes in response from the scintillator and the noise signal as a function of magnetic field strength. All irradiations were performed in water at a photon beam energy of 6 MV. Magnetic field strengths of (0, ±0.35, ±0.70, ±1.05, and  ±1.40) T were investigated. Four noise subtraction techniques were investigated to evaluate the impact on the resulting noise-subtracted scintillator response with magnetic field strength. The noise subtraction methods included direct spectral subtraction, the spectral method, and variants thereof. The PMMA fiber exhibited changes in response of up to 50% with magnetic field strength due to the directional light emission from \\breve{C} erenkov radiation. The PSD showed increases in response of up to 10% when not corrected for the noise signal, which agrees with previous investigations of scintillator response in magnetic fields. Decreases in the \\breve{C} erenkov light ratio with negative field strength were observed with a maximum change at  ‑1.40 T of 3.2% compared to 0 T. The change in the noise-subtracted PSD response as a function of magnetic field strength varied with the noise subtraction technique used. Even after noise subtraction, the PSD exhibited changes in response of up to 5.5% over the four noise subtraction methods investigated.

  1. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Yifan; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project and Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.

  2. Are resting state spectral power measures related to executive functions in healthy young adults?

    Science.gov (United States)

    Gordon, Shirley; Todder, Doron; Deutsch, Inbal; Garbi, Dror; Getter, Nir; Meiran, Nachshon

    2018-01-08

    Resting-state electroencephalogram (rsEEG) has been found to be associated with psychopathology, intelligence, problem solving, academic performance and is sometimes used as a supportive physiological indicator of enhancement in cognitive training interventions (e.g. neurofeedback, working memory training). In the current study, we measured rsEEG spectral power measures (relative power, between-band ratios and asymmetry) in one hundred sixty five young adults who were also tested on a battery of executive function (EF). We specifically focused on upper Alpha, Theta and Beta frequency bands given their putative role in EF. Our indices enabled finding correlations since they had decent-to-excellent internal and retest reliability and very little range restriction relative to a nation-wide representative large sample. Nonetheless, Bayesian statistical inference indicated support for the null hypothesis concerning lack of monotonic correlation between EF and rsEEG spectral power measures. Therefore, we conclude that, contrary to the quite common interpretation, these rsEEG spectral power measures do not indicate individual differences in the measured EF abilities. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Optimisation of chromatographic resolution using objective functions including both time and spectral information.

    Science.gov (United States)

    Torres-Lapasió, J R; Pous-Torres, S; Ortiz-Bolsico, C; García-Alvarez-Coque, M C

    2015-01-16

    The optimisation of the resolution in high-performance liquid chromatography is traditionally performed attending only to the time information. However, even in the optimal conditions, some peak pairs may remain unresolved. Such incomplete resolution can be still accomplished by deconvolution, which can be carried out with more guarantees of success by including spectral information. In this work, two-way chromatographic objective functions (COFs) that incorporate both time and spectral information were tested, based on the peak purity (analyte peak fraction free of overlapping) and the multivariate selectivity (figure of merit derived from the net analyte signal) concepts. These COFs are sensitive to situations where the components that coelute in a mixture show some spectral differences. Therefore, they are useful to find out experimental conditions where the spectrochromatograms can be recovered by deconvolution. Two-way multivariate selectivity yielded the best performance and was applied to the separation using diode-array detection of a mixture of 25 phenolic compounds, which remained unresolved in the chromatographic order using linear and multi-linear gradients of acetonitrile-water. Peak deconvolution was carried out using the combination of orthogonal projection approach and alternating least squares. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.

  5. Density functional study of uranyl (VI) amidoxime complexes

    International Nuclear Information System (INIS)

    Chi Fang-Ting; Xiong Jie; Hu Sheng; Xia Xiu-Long; Wang Xiao-Lin; Li Peng; Gao Tao

    2012-01-01

    Uranyl (VI) amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structures, bond orders, and Mulliken populations of the complexes have been systematically investigated under a generalized gradient approximation (GGA). Comparison of (acet) uranyl amidoxime complexes ([UO 2 (AO) n ] 2−n , 1 ≤ n ≤ 4) with available experimental data shows an excellent agreement. In addition, the U−O(1), U−O(3), C(1)−N(2), and C(3)−N(4) bond lengths of [UO 2 (CH 3 AO) 4 ] 2− are longer than experimental data by about 0.088, 0.05, 0.1, and 0.056 Å. The angles of N(3)−O(3)−U, O(2)−N(1)−C(1), N(3)−C(3)−N(4), N(4)−C(3)−C(4), and C(4)−C(3)−N(3) are different from each other, which is due to existing interaction between oxygen in uranyl and hydrogen in amino group. This interaction is found to be intra-molecular hydrogen bond. Studies on the bond orders, Mulliken charges, and Mulliken populations demonstrate that uranyl oxo group functions as hydrogen-bond acceptors and H atoms in ligands act as hydrogen-bond donors forming hydrogen bonds within the complex

  6. Modeling charged defects inside density functional theory band gaps

    International Nuclear Information System (INIS)

    Schultz, Peter A.; Edwards, Arthur H.

    2014-01-01

    Density functional theory (DFT) has emerged as an important tool to probe microscopic behavior in materials. The fundamental band gap defines the energy scale for charge transition energy levels of point defects in ionic and covalent materials. The eigenvalue gap between occupied and unoccupied states in conventional DFT, the Kohn–Sham gap, is often half or less of the experimental band gap, seemingly precluding quantitative studies of charged defects. Applying explicit and rigorous control of charge boundary conditions in supercells, we find that calculations of defect energy levels derived from total energy differences give accurate predictions of charge transition energy levels in Si and GaAs, unhampered by a band gap problem. The GaAs system provides a good theoretical laboratory for investigating band gap effects in defect level calculations: depending on the functional and pseudopotential, the Kohn–Sham gap can be as large as 1.1 eV or as small as 0.1 eV. We find that the effective defect band gap, the computed range in defect levels, is mostly insensitive to the Kohn–Sham gap, demonstrating it is often possible to use conventional DFT for quantitative studies of defect chemistry governing interesting materials behavior in semiconductors and oxides despite a band gap problem

  7. Polymer density functional approach to efficient evaluation of path integrals

    DEFF Research Database (Denmark)

    Brukhno, Andrey; Vorontsov-Velyaminov, Pavel N.; Bohr, Henrik

    2005-01-01

    A polymer density functional theory (P-DFT) has been extended to the case of quantum statistics within the framework of Feynman path integrals. We start with the exact P-DFT formalism for an ideal open chain and adapt its efficient numerical solution to the case of a ring. We show that, similarly......, the path integral problem can, in principle, be solved exactly by making use of the two-particle pair correlation function (2p-PCF) for the ends of an open polymer, half of the original. This way the exact data for one-dimensional quantum harmonic oscillator are reproduced in a wide range of temperatures....... The exact solution is not, though, reachable in three dimensions (3D) because of a vast amount of storage required for 2p-PCF. In order to treat closed paths in 3D, we introduce a so-called "open ring" approximation which proves to be rather accurate in the limit of long chains. We also employ a simple self...

  8. Self-interaction corrections in density functional theory

    International Nuclear Information System (INIS)

    Tsuneda, Takao; Hirao, Kimihiko

    2014-01-01

    Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds

  9. Acrolein impairs the cholesterol transport functions of high density lipoproteins.

    Science.gov (United States)

    Chadwick, Alexandra C; Holme, Rebecca L; Chen, Yiliang; Thomas, Michael J; Sorci-Thomas, Mary G; Silverstein, Roy L; Pritchard, Kirkwood A; Sahoo, Daisy

    2015-01-01

    High density lipoproteins (HDL) are considered athero-protective, primarily due to their role in reverse cholesterol transport, where they transport cholesterol from peripheral tissues to the liver for excretion. The current study was designed to determine the impact of HDL modification by acrolein, a highly reactive aldehyde found in high abundance in cigarette smoke, on the cholesterol transport functions of HDL. HDL was chemically-modified with acrolein and immunoblot and mass spectrometry analyses confirmed apolipoprotein crosslinking, as well as acrolein adducts on apolipoproteins A-I and A-II. The ability of acrolein-modified HDL (acro-HDL) to serve as an acceptor of free cholesterol (FC) from COS-7 cells transiently expressing SR-BI was significantly decreased. Further, in contrast to native HDL, acro-HDL promotes higher neutral lipid accumulation in murine macrophages as judged by Oil Red O staining. The ability of acro-HDL to mediate efficient selective uptake of HDL-cholesteryl esters (CE) into SR-BI-expressing cells was reduced compared to native HDL. Together, the findings from our studies suggest that acrolein modification of HDL produces a dysfunctional particle that may ultimately promote atherogenesis by impairing functions that are critical in the reverse cholesterol transport pathway.

  10. [Colon adenoma detection using Kubelka-Munk spectral function of DNA and protein bands].

    Science.gov (United States)

    Wei, Hua-Jiang; Guo, Zhou-Yi; Xie, Shu-Sen; He, Bo-Hua; Li, Li-Bo; Chen, Xue-Mei; Wu, Guo-Yong; Lu, Jian-Jun

    2009-06-01

    Differential diagnosis of human colon adenoma was studied using the Kubelka-Munk spectral function of the DNA and protein absorption bands at 260 and 280 nm in vitro. Diffuse reflectance spectra of tissue were measured using a spectrophotometer with an integrating sphere attachment. The results of measurement showed that for the spectral range from 590 to 1 064 nm pathological changes of colon epithelial tissues were induced so that there were significant differences in the averaged values of the Kubelka-Munk function f(r infinity) and logarithmic Kubelka-Munk function log [f(r infinity)] of the DNA absorption bands at 260 nm between normal and adenomatous colon epithelial tissues, and the differences were 218% (p function f(r infinity) and logarithmic Kubelka-Munk function log [f(r infinity)] of the protein absorption bands at 280 nm between normal and adenomatous colon epithelial tissues, and the differences were 208% (p function f(r infinity) and logarithmic Kubelka-Munk function log [f(r infinity)] of the beta-carotene absorption bands at 480 nm between normal and adenomatous colon epithelial tissues, and the differences were 41.7% (p < 0.05) and 32.9% (p < 0.05) respectively. Obviously, pathological changes of colon epithelial tissues were induced so that there were significant changes in the contents of the DNA, protein and beta-carotene of colon epithelial tissues. The conclusion can be applied to rapid, low-cost and noninvasive optical biopsy of colon adenoma, and provides a useful reference.

  11. Comment on "Density functional theory is straying from the path toward the exact functional"

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the "stra...

  12. Transport through correlated systems with density functional theory.

    Science.gov (United States)

    Kurth, S; Stefanucci, G

    2017-10-18

    We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer-Büttiker(LB)  +  DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB  +  DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.

  13. Melting spectral functions of the scalar and vector mesons in a holographic QCD model

    International Nuclear Information System (INIS)

    Fujita, Mitsutoshi; Kikuchi, Toru; Fukushima, Kenji; Misumi, Tatsuhiro; Murata, Masaki

    2010-01-01

    We investigate the finite-temperature spectral functions of heavy quarkonia by using the soft-wall anti-de Sitter/QCD model. We discuss the scalar, the pseudoscalar, the vector, and the axial-vector mesons and compare their qualitative features of the melting temperature and growing width. We find that the axial-vector meson melts earlier than the vector meson, while there appears only a slight difference between the scalar and pseudoscalar mesons, which also melt earlier than the vector meson.

  14. Special function solutions of a spectral problem for a nonlinear quantum oscillator

    International Nuclear Information System (INIS)

    Schulze-Halberg, A; Morris, J R

    2012-01-01

    We construct exact solutions of a spectral problem involving the Schrödinger equation for a nonlinear, one-parameter oscillator potential. In contrast to a previous analysis of the problem (Carinena et al 2007 Ann. Phys. 322 434–59), where solutions were given through a Rodrigues-type formula, our approach leads to closed-form representations of the solutions in terms of special functions, not containing any derivative operators. We show normalizability and orthogonality of our solutions, as well as correct reduction of the problem to the harmonic oscillator model, if the parameter in the potential gets close to zero. (paper)

  15. Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

    OpenAIRE

    Joubert, Daniel P.

    2011-01-01

    The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

  16. Thermospheric mass density model error variance as a function of time scale

    Science.gov (United States)

    Emmert, J. T.; Sutton, E. K.

    2017-12-01

    In the increasingly crowded low-Earth orbit environment, accurate estimation of orbit prediction uncertainties is essential for collision avoidance. Poor characterization of such uncertainty can result in unnecessary and costly avoidance maneuvers (false positives) or disregard of a collision risk (false negatives). Atmospheric drag is a major source of orbit prediction uncertainty, and is particularly challenging to account for because it exerts a cumulative influence on orbital trajectories and is therefore not amenable to representation by a single uncertainty parameter. To address this challenge, we examine the variance of measured accelerometer-derived and orbit-derived mass densities with respect to predictions by thermospheric empirical models, using the data-minus-model variance as a proxy for model uncertainty. Our analysis focuses mainly on the power spectrum of the residuals, and we construct an empirical model of the variance as a function of time scale (from 1 hour to 10 years), altitude, and solar activity. We find that the power spectral density approximately follows a power-law process but with an enhancement near the 27-day solar rotation period. The residual variance increases monotonically with altitude between 250 and 550 km. There are two components to the variance dependence on solar activity: one component is 180 degrees out of phase (largest variance at solar minimum), and the other component lags 2 years behind solar maximum (largest variance in the descending phase of the solar cycle).

  17. Random function representation of stationary stochastic vector processes for probability density evolution analysis of wind-induced structures

    Science.gov (United States)

    Liu, Zhangjun; Liu, Zenghui

    2018-06-01

    This paper develops a hybrid approach of spectral representation and random function for simulating stationary stochastic vector processes. In the proposed approach, the high-dimensional random variables, included in the original spectral representation (OSR) formula, could be effectively reduced to only two elementary random variables by introducing the random functions that serve as random constraints. Based on this, a satisfactory simulation accuracy can be guaranteed by selecting a small representative point set of the elementary random variables. The probability information of the stochastic excitations can be fully emerged through just several hundred of sample functions generated by the proposed approach. Therefore, combined with the probability density evolution method (PDEM), it could be able to implement dynamic response analysis and reliability assessment of engineering structures. For illustrative purposes, a stochastic turbulence wind velocity field acting on a frame-shear-wall structure is simulated by constructing three types of random functions to demonstrate the accuracy and efficiency of the proposed approach. Careful and in-depth studies concerning the probability density evolution analysis of the wind-induced structure have been conducted so as to better illustrate the application prospects of the proposed approach. Numerical examples also show that the proposed approach possesses a good robustness.

  18. A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

    Directory of Open Access Journals (Sweden)

    Nicholas Capel

    2015-11-01

    Full Text Available We present a comparative dispersion-corrected Density Functional Theory (DFT and Density Functional Tight Binding (DFTB-D study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg nitrogen and molecular (vdW-bound N8 crystals. Among several tested parametrizations of N–N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D setup (atom-centered basis parameters and Grimme dispersion parameters tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

  19. Non-empirical energy density functional for the nuclear structure

    International Nuclear Information System (INIS)

    Rot ival, V.

    2008-09-01

    The energy density functional (EDF) formalism is the tool of choice for large-scale low-energy nuclear structure calculations both for stable experimentally known nuclei whose properties are accurately reproduced and systems that are only theoretically predicted. We highlight in the present dissertation the capability of EDF methods to tackle exotic phenomena appearing at the very limits of stability, that is the formation of nuclear halos. We devise a new quantitative and model-independent method that characterizes the existence and properties of halos in medium- to heavy-mass nuclei, and quantifies the impact of pairing correlations and the choice of the energy functional on the formation of such systems. These results are found to be limited by the predictive power of currently-used EDFs that rely on fitting to known experimental data. In the second part of this dissertation, we initiate the construction of non-empirical EDFs that make use of the new paradigm for vacuum nucleon-nucleon interactions set by so-called low-momentum interactions generated through the application of renormalization group techniques. These soft-core vacuum potentials are used as a step-stone of a long-term strategy which connects modern many-body techniques and EDF methods. We provide guidelines for designing several non-empirical models that include in-medium many-body effects at various levels of approximation, and can be handled in state-of-the art nuclear structure codes. In the present work, the first step is initiated through the adjustment of an operator representation of low-momentum vacuum interactions using a custom-designed parallel evolutionary algorithm. The first results highlight the possibility to grasp most of the relevant physics for low-energy nuclear structure using this numerically convenient Gaussian vertex. (author)

  20. Global and local curvature in density functional theory.

    Science.gov (United States)

    Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

    2016-08-07

    Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

  1. FURTHER DEFINING SPECTRAL TYPE 'Y' AND EXPLORING THE LOW-MASS END OF THE FIELD BROWN DWARF MASS FUNCTION

    International Nuclear Information System (INIS)

    Davy Kirkpatrick, J.; Gelino, Christopher R.; Griffith, Roger L.; Marsh, Kenneth A.; Cushing, Michael C.; Mace, Gregory N.; Wright, Edward L.; McLean, Ian S.; Skrutskie, Michael F.; Eisenhardt, Peter R.; Mainzer, Amanda K.; Burgasser, Adam J.; Tinney, C. G.; Parker, Stephen; Salter, Graeme

    2012-01-01

    We present the discovery of another seven Y dwarfs from the Wide-field Infrared Survey Explorer (WISE). Using these objects, as well as the first six WISE Y dwarf discoveries from Cushing et al., we further explore the transition between spectral types T and Y. We find that the T/Y boundary roughly coincides with the spot where the J – H colors of brown dwarfs, as predicted by models, turn back to the red. Moreover, we use preliminary trigonometric parallax measurements to show that the T/Y boundary may also correspond to the point at which the absolute H (1.6 μm) and W2 (4.6 μm) magnitudes plummet. We use these discoveries and their preliminary distances to place them in the larger context of the solar neighborhood. We present a table that updates the entire stellar and substellar constituency within 8 pc of the Sun, and we show that the current census has hydrogen-burning stars outnumbering brown dwarfs by roughly a factor of six. This factor will decrease with time as more brown dwarfs are identified within this volume, but unless there is a vast reservoir of cold brown dwarfs invisible to WISE, the final space density of brown dwarfs is still expected to fall well below that of stars. We also use these new Y dwarf discoveries, along with newly discovered T dwarfs from WISE, to investigate the field substellar mass function. We find that the overall space density of late-T and early-Y dwarfs matches that from simulations describing the mass function as a power law with slope –0.5 < α < 0.0; however, a power law may provide a poor fit to the observed object counts as a function of spectral type because there are tantalizing hints that the number of brown dwarfs continues to rise from late-T to early-Y. More detailed monitoring and characterization of these Y dwarfs, along with dedicated searches aimed at identifying more examples, are certainly required.

  2. Rayleigh radiance computations for satellite remote sensing: accounting for the effect of sensor spectral response function.

    Science.gov (United States)

    Wang, Menghua

    2016-05-30

    To understand and assess the effect of the sensor spectral response function (SRF) on the accuracy of the top of the atmosphere (TOA) Rayleigh-scattering radiance computation, new TOA Rayleigh radiance lookup tables (LUTs) over global oceans and inland waters have been generated. The new Rayleigh LUTs include spectral coverage of 335-2555 nm, all possible solar-sensor geometries, and surface wind speeds of 0-30 m/s. Using the new Rayleigh LUTs, the sensor SRF effect on the accuracy of the TOA Rayleigh radiance computation has been evaluated for spectral bands of the Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership (SNPP) satellite and the Joint Polar Satellite System (JPSS)-1, showing some important uncertainties for VIIRS-SNPP particularly for large solar- and/or sensor-zenith angles as well as for large Rayleigh optical thicknesses (i.e., short wavelengths) and bands with broad spectral bandwidths. To accurately account for the sensor SRF effect, a new correction algorithm has been developed for VIIRS spectral bands, which improves the TOA Rayleigh radiance accuracy to ~0.01% even for the large solar-zenith angles of 70°-80°, compared with the error of ~0.7% without applying the correction for the VIIRS-SNPP 410 nm band. The same methodology that accounts for the sensor SRF effect on the Rayleigh radiance computation can be used for other satellite sensors. In addition, with the new Rayleigh LUTs, the effect of surface atmospheric pressure variation on the TOA Rayleigh radiance computation can be calculated precisely, and no specific atmospheric pressure correction algorithm is needed. There are some other important applications and advantages to using the new Rayleigh LUTs for satellite remote sensing, including an efficient and accurate TOA Rayleigh radiance computation for hyperspectral satellite remote sensing, detector-based TOA Rayleigh radiance computation, Rayleigh radiance calculations for high altitude

  3. Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

    International Nuclear Information System (INIS)

    Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang

    2010-01-01

    Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  4. Density Functional Theory for Phase-Ordering Transitions

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jianzhong [Univ. of California, Riverside, CA (United States)

    2016-03-30

    Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.

  5. Density-functional study of photoinduced water splitting

    International Nuclear Information System (INIS)

    Martínez Mesa, Aliezer; Rodríguez Hernández, Fermín; Seifert, Gotthard; Tranca, Diana

    2015-01-01

    We investigate the dynamics of water splitting on dye-sensitized metal (Ti, Cu) oxide surfaces, induced by direct sunlight excitation. In this study, we will consider the typical photoexcitation-followed-by-injection scheme, treating electron-injection and water splitting dynamics as independent events. The simultaneous modeling of the molecular motion and the quantum nonadiabatic transitions is achieved via the computation of the low-lying electronic states along several alternative reaction paths. Electronic structure calculations are based on a B3LYP-DFT Hamiltonian. The proposed approach combines an atomistic description of the reactants and of the immediate region of the surface, while the vibrational dynamics of the substrate is modeled as an effective bath leading to dissipation effects. The use of density-functional theory to solve the many- body electronic problem allows investigating the atomic motion of the water molecules and of a representative part of the substrate, thereby providing a theoretical and computational model capable to account simultaneously for the molecular character of the dye molecule and for the bulk properties of the surface. Furthermore, the insight emerging from this fundamental modeling can be used to optimize the chemical composition of the system to attain high incident-photon-flux-to-hydrogen-yield ratios. (full text)

  6. Probability Density Function Method for Observing Reconstructed Attractor Structure

    Institute of Scientific and Technical Information of China (English)

    陆宏伟; 陈亚珠; 卫青

    2004-01-01

    Probability density function (PDF) method is proposed for analysing the structure of the reconstructed attractor in computing the correlation dimensions of RR intervals of ten normal old men. PDF contains important information about the spatial distribution of the phase points in the reconstructed attractor. To the best of our knowledge, it is the first time that the PDF method is put forward for the analysis of the reconstructed attractor structure. Numerical simulations demonstrate that the cardiac systems of healthy old men are about 6 - 6.5 dimensional complex dynamical systems. It is found that PDF is not symmetrically distributed when time delay is small, while PDF satisfies Gaussian distribution when time delay is big enough. A cluster effect mechanism is presented to explain this phenomenon. By studying the shape of PDFs, that the roles played by time delay are more important than embedding dimension in the reconstruction is clearly indicated. Results have demonstrated that the PDF method represents a promising numerical approach for the observation of the reconstructed attractor structure and may provide more information and new diagnostic potential of the analyzed cardiac system.

  7. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    International Nuclear Information System (INIS)

    Lee, Sang Uck

    2013-01-01

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry

  8. Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

    Science.gov (United States)

    Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

    2018-05-01

    Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure

  9. Influence of Laser Radiation Power Density on the Intensity of Spectral Lines for Main Components in a Clay Laser-Induced Plasma

    Science.gov (United States)

    Anufrik, S. S.; Kurian, N. N.; Znosko, K. F.; Belkov, M. V.

    2018-05-01

    We have studied the intensity of the spectral lines for the main components in clay: Al I 309.4 nm, Al II 358.7 nm, Mg II 279.6 nm, Ti II 323.6 nm vs. the position of the object relative to the focus of the optical system when the samples are exposed to single laser pulses from a YAG:Nd3+ laser. We have determined the permissible ranges for positioning the object relative to the focus of the optical system (positive and negative defocusing) for which there is practically no change in the reproducibility of the intensity for the spectral lines for red and white clay samples. We show that the position of the object relative to the focus of the optical system should be within the range ΔZ ±1.5 mm for optimal laser pulse energies for the analyte spectral lines. We have calculated the radiation flux density for different laser pulse energies and different distances from the focus to the object. We have shown experimentally that reducing the radiation flux density leads to a decrease in the intensity of the analyte spectral lines.

  10. Quantum Drude friction for time-dependent density functional theory

    Science.gov (United States)

    Neuhauser, Daniel; Lopata, Kenneth

    2008-10-01

    way to very simple finite grid description of scattering and multistage conductance using time-dependent density functional theory away from the linear regime, just as absorbing potentials and self-energies are useful for noninteracting systems and leads.

  11. Assumed Probability Density Functions for Shallow and Deep Convection

    Directory of Open Access Journals (Sweden)

    Steven K Krueger

    2010-10-01

    Full Text Available The assumed joint probability density function (PDF between vertical velocity and conserved temperature and total water scalars has been suggested to be a relatively computationally inexpensive and unified subgrid-scale (SGS parameterization for boundary layer clouds and turbulent moments. This paper analyzes the performance of five families of PDFs using large-eddy simulations of deep convection, shallow convection, and a transition from stratocumulus to trade wind cumulus. Three of the PDF families are based on the double Gaussian form and the remaining two are the single Gaussian and a Double Delta Function (analogous to a mass flux model. The assumed PDF method is tested for grid sizes as small as 0.4 km to as large as 204.8 km. In addition, studies are performed for PDF sensitivity to errors in the input moments and for how well the PDFs diagnose some higher-order moments. In general, the double Gaussian PDFs more accurately represent SGS cloud structure and turbulence moments in the boundary layer compared to the single Gaussian and Double Delta Function PDFs for the range of grid sizes tested. This is especially true for small SGS cloud fractions. While the most complex PDF, Lewellen-Yoh, better represents shallow convective cloud properties (cloud fraction and liquid water mixing ratio compared to the less complex Analytic Double Gaussian 1 PDF, there appears to be no advantage in implementing Lewellen-Yoh for deep convection. However, the Analytic Double Gaussian 1 PDF better represents the liquid water flux, is less sensitive to errors in the input moments, and diagnoses higher order moments more accurately. Between the Lewellen-Yoh and Analytic Double Gaussian 1 PDFs, it appears that neither family is distinctly better at representing cloudy layers. However, due to the reduced computational cost and fairly robust results, it appears that the Analytic Double Gaussian 1 PDF could be an ideal family for SGS cloud and turbulence

  12. Principal Components Analysis on the spectral Bidirectional Reflectance Distribution Function of ceramic colour standards.

    Science.gov (United States)

    Ferrero, A; Campos, J; Rabal, A M; Pons, A; Hernanz, M L; Corróns, A

    2011-09-26

    The Bidirectional Reflectance Distribution Function (BRDF) is essential to characterize an object's reflectance properties. This function depends both on the various illumination-observation geometries as well as on the wavelength. As a result, the comprehensive interpretation of the data becomes rather complex. In this work we assess the use of the multivariable analysis technique of Principal Components Analysis (PCA) applied to the experimental BRDF data of a ceramic colour standard. It will be shown that the result may be linked to the various reflection processes occurring on the surface, assuming that the incoming spectral distribution is affected by each one of these processes in a specific manner. Moreover, this procedure facilitates the task of interpolating a series of BRDF measurements obtained for a particular sample. © 2011 Optical Society of America

  13. Electroencephalogram Power Density and Slow Wave Sleep as a Function of Prior Waking and Circadian Phase

    NARCIS (Netherlands)

    Dijk, Derk-Jan; Brunner, Daniel P.; Beersma, Domien G.M.; Borbély, Alexander A.

    1990-01-01

    Human sleep electroencephalograms, recorded in four experiments, were subjected to spectral analysis. Waking prior to sleep varied from 12 to 36 h and sleep was initiated at different circadian phases. Power density of delta and theta frequencies in rapid-eye-movement (REM) sleep and non-REM (NREM)

  14. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, K., E-mail: karol.kowalski@pnnl.gov; Bhaskaran-Nair, K.; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States)

    2014-09-07

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

  15. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Bhaskaran-Nair, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA

    2014-09-07

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N - 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. Finally, as a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

  16. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    International Nuclear Information System (INIS)

    Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A.

    2014-01-01

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function

  17. Symmetry Energy as a Function of Density and Mass

    International Nuclear Information System (INIS)

    Danielewicz, Pawel; Lee, Jenny

    2007-01-01

    Energy in nuclear matter is, in practice, completely characterized at different densities and asymmetries, when the density dependencies of symmetry energy and of energy of symmetric matter are specified. The density dependence of the symmetry energy at subnormal densities produces mass dependence of nuclear symmetry coefficient and, thus, can be constrained by that latter dependence. We deduce values of the mass dependent symmetry coefficients, by using excitation energies to isobaric analog states. The coefficient systematic, for intermediate and high masses, is well described in terms of the symmetry coefficient values of a a V = (31.5-33.5) MeV for the volume coefficient and a a S = (9-12) MeV for the surface coefficient. These two further correspond to the parameter values describing density dependence of symmetry energy, of L∼95 MeV and K sym ∼25 MeV

  18. Structure-function relationships using spectral-domain optical coherence tomography: comparison with scanning laser polarimetry.

    Science.gov (United States)

    Aptel, Florent; Sayous, Romain; Fortoul, Vincent; Beccat, Sylvain; Denis, Philippe

    2010-12-01

    To evaluate and compare the regional relationships between visual field sensitivity and retinal nerve fiber layer (RNFL) thickness as measured by spectral-domain optical coherence tomography (OCT) and scanning laser polarimetry. Prospective cross-sectional study. One hundred and twenty eyes of 120 patients (40 with healthy eyes, 40 with suspected glaucoma, and 40 with glaucoma) were tested on Cirrus-OCT, GDx VCC, and standard automated perimetry. Raw data on RNFL thickness were extracted for 256 peripapillary sectors of 1.40625 degrees each for the OCT measurement ellipse and 64 peripapillary sectors of 5.625 degrees each for the GDx VCC measurement ellipse. Correlations between peripapillary RNFL thickness in 6 sectors and visual field sensitivity in the 6 corresponding areas were evaluated using linear and logarithmic regression analysis. Receiver operating curve areas were calculated for each instrument. With spectral-domain OCT, the correlations (r(2)) between RNFL thickness and visual field sensitivity ranged from 0.082 (nasal RNFL and corresponding visual field area, linear regression) to 0.726 (supratemporal RNFL and corresponding visual field area, logarithmic regression). By comparison, with GDx-VCC, the correlations ranged from 0.062 (temporal RNFL and corresponding visual field area, linear regression) to 0.362 (supratemporal RNFL and corresponding visual field area, logarithmic regression). In pairwise comparisons, these structure-function correlations were generally stronger with spectral-domain OCT than with GDx VCC and with logarithmic regression than with linear regression. The largest areas under the receiver operating curve were seen for OCT superior thickness (0.963 ± 0.022; P polarimetry, and was better expressed logarithmically than linearly. Measurements with these 2 instruments should not be considered to be interchangeable. Copyright © 2010 Elsevier Inc. All rights reserved.

  19. Density functional study of condensation in capped capillaries.

    Science.gov (United States)

    Yatsyshin, P; Savva, N; Kalliadasis, S

    2015-07-15

    We study liquid adsorption in narrow rectangular capped capillaries formed by capping two parallel planar walls (a slit pore) with a third wall orthogonal to the two planar walls. The most important transition in confined fluids is arguably condensation, where the pore becomes filled with the liquid phase which is metastable in the bulk. Depending on the temperature T, the condensation in capped capillaries can be first-order (at T≤Tcw) or continuous (at T>Tcw), where Tcw is the capillary wetting temperature. At T>Tcw, the capping wall can adsorb mesoscopic amounts of metastable under-condensed liquid. The onset of condensation is then manifested by the continuous unbinding of the interface between the liquid adsorbed on the capping wall and the gas filling the rest of the capillary volume. In wide capped capillaries there may be a remnant of wedge filling transition, which is manifested by the adsorption of liquid drops in the corners. Our classical statistical mechanical treatment predicts a possibility of three-phase coexistence between gas, corner drops and liquid slabs adsorbed on the capping wall. In sufficiently wide capillaries we find that thick prewetting films of finite length may be nucleated at the capping wall below the boundary of the prewetting transition. Prewetting then proceeds in a continuous manner manifested by the unbinding interface between the thick and thin films adsorbed on the side walls. Our analysis is based on a detailed numerical investigation of the density functional theory for the fluid equilibria for a number of illustrative case studies.

  20. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556