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Sample records for density functional perturbation

  1. Adiabatic density-functional perturbation theory

    Science.gov (United States)

    Gonze, Xavier

    1995-08-01

    The treatment of adiabatic perturbations within density-functional theory is examined, at arbitrary order of the perturbation expansion. Due to the extremal property of the energy functional, standard variation-perturbation theorems can be used. The different methods (Sternheimer equation, extremal principle, Green's function, and sum over state) for obtaining the perturbation expansion of the wave functions are presented. The invariance of the Hilbert space of occupied wave functions with respect to a unitary transformation leads to the definition of a ``parallel-transport-gauge'' and a ``diagonal-gauge'' perturbation expansion. Then, the general expressions are specialized for the second, third, and fourth derivative of the energy, with an example of application of the method up to third order.

  2. General degeneracy in density functional perturbation theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. We develop the fully general degenerate perturbation theory for DFT without assuming that the degeneracy is required by symmetry. The resulting methodology is applied to the iron atom ground state in order to demonstrate the effects of degeneracy that appears both due to symmetry requirements and accidentally, between different representations of the symmetry group.

  3. General degeneracy in density functional perturbation theory

    Science.gov (United States)

    Palenik, Mark C.; Dunlap, Brett I.

    2017-07-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate systems in Kohn-Sham DFT, without assuming the presence of symmetry or equal occupation of degenerate orbitals. To demonstrate the resulting methodology, we apply it to the iron atom in the central field approximation, perturbed by an electric quadrupole. This system was chosen because it displays both symmetry required degeneracy, between the five 3 d orbitals, as well as accidental degeneracy, between the 3 d and 4 s orbitals. The quadrupole potential couples the degenerate 3 d and 4 s states, serving as an example of the most general perturbation.

  4. Energy Continuity in Degenerate Density Functional Perturbation Theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate state connects to a single perturbed state which extremizes, but does not necessarily minimize or maximize, the energy with respect to occupation numbers. Using a system of three electrons in a harmonic oscillator potential, we relate the counterintuitive sign of first-order occupation numbers to eigenvalues of the electron-electron interaction Hessian.

  5. Density-functional perturbation theory goes time-dependent

    OpenAIRE

    Gebauer, Ralph; Rocca, Dario; Baroni, Stefano

    2009-01-01

    The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most). In the static regime, density-functional perturbation theory (DFPT) allows one to calculate response functions of systems as large as currently dealt with in ground-state simulations. In this paper we present an effective way of combining DFPT with TDDFT. The dynamical polarizability is first expressed as an off-diagonal matrix e...

  6. Density-functional perturbation theory goes time-dependent

    Directory of Open Access Journals (Sweden)

    Gebauer, Ralph

    2008-05-01

    Full Text Available The scope of time-dependent density-functional theory (TDDFT is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most. In the static regime, density-functional perturbation theory (DFPT allows one to calculate response functions of systems as large as currently dealt with in ground-state simulations. In this paper we present an effective way of combining DFPT with TDDFT. The dynamical polarizability is first expressed as an off-diagonal matrix element of the resolvent of the Kohn-Sham Liouvillian super-operator. A DFPT representation of response functions allows one to avoid the calculation of unoccupied Kohn-Sham orbitals. The resolvent of the Liouvillian is finally conveniently evaluated using a newly developed non-symmetric Lanczos technique, which allows for the calculation of the entire spectrum with a single Lanczos recursion chain. Each step of the chain essentially requires twice as many operations as a single step of the iterative diagonalization of the unperturbed Kohn-Sham Hamiltonian or, for that matter, as a single time step of a Car-Parrinello molecular dynamics run. The method will be illustrated with a few case molecular applications.

  7. Density functional approaches to collective phenomena in nuclei: Time-dependent density-functional theory for perturbative and non-perturbative nuclear dynamics

    CERN Document Server

    Nakatsukasa, Takashi

    2012-01-01

    We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for the exact linear response with an external perturbation. For description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe for a slow motion based on the TDDFT. Selected applications are shown to demonstrate the quality of their performance and feasibility. Advantages and disadvantages in the numerical aspects are also discussed.

  8. Degenerate Density Perturbation Theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of $N_d$ degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X$\\alpha$ exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first through third-order energies as a function of $\\alpha$, with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

  9. Degenerate density perturbation theory

    Science.gov (United States)

    Palenik, Mark C.; Dunlap, Brett I.

    2016-09-01

    Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of Nd degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X α exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first- through third-order energies as a function of α , with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

  10. Simple preconditioning for time-dependent density functional perturbation theory

    Science.gov (United States)

    Lehtovaara, Lauri; Marques, Miguel A. L.

    2011-07-01

    By far, the most common use of time-dependent density functional theory is in the linear-reponse regime, where it provides information about electronic excitations. Ideally, the linear-response equations should be solved by a method that avoids the use of the unoccupied Kohn-Sham states — such as the Sternheimer method — as this reduces the complexity and increases the precision of the calculation. However, the Sternheimer equation becomes ill-conditioned near and indefinite above the first resonant frequency, seriously hindering the use of efficient iterative solution methods. To overcome this serious limitation, and to improve the general convergence properties of the iterative techniques, we propose a simple preconditioning strategy. In our method, the Sternheimer equation is solved directly as a linear equation using an iterative Krylov subspace method, i.e., no self-consistent cycle is required. Furthermore, the preconditioner uses the information of just a few unoccupied states and requires simple and minimal modifications to existing implementations. In this way, convergence can be reached faster and in a considerably wider frequency range than the traditional approach.

  11. The correlation function for density perturbations in an expanding universe. II - Nonlinear theory

    Science.gov (United States)

    Mcclelland, J.; Silk, J.

    1977-01-01

    A formalism is developed to find the two-point and higher-order correlation functions for a given distribution of sizes and shapes of perturbations which are randomly placed in three-dimensional space. The perturbations are described by two parameters such as central density and size, and the two-point correlation function is explicitly related to the luminosity function of groups and clusters of galaxies

  12. Non-perturbative calculation of molecular magnetic properties within current-density functional theory.

    Science.gov (United States)

    Tellgren, E I; Teale, A M; Furness, J W; Lange, K K; Ekström, U; Helgaker, T

    2014-01-21

    We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study of both magnetic response properties and the effects of strong fields, using either standard density functionals or current-density functionals-the implementation is the first fully self-consistent implementation of the latter for molecules. Pilot applications are presented for the finite-field calculation of molecular magnetizabilities, hypermagnetizabilities, and nuclear magnetic resonance shielding constants, focusing on the impact of current-density functionals on the accuracy of the results. Existing current-density functionals based on the gauge-invariant vorticity are tested and found to be sensitive to numerical details of their implementation. Furthermore, when appropriately regularized, the resulting magnetic properties show no improvement over standard density-functional results. An advantage of the present implementation is the ability to apply density-functional theory to molecules in very strong magnetic fields, where the perturbative approach breaks down. Comparison with high accuracy full-configuration-interaction results show that the inadequacies of current-density approximations are exacerbated with increasing magnetic field strength. Standard density-functionals remain well behaved but fail to deliver high accuracy. The need for improved current-dependent density-functionals, and how they may be tested using the presented implementation, is discussed in light of our findings.

  13. Non-perturbative calculation of molecular magnetic properties within current-density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Tellgren, E. I., E-mail: erik.tellgren@kjemi.uio.no; Lange, K. K.; Ekström, U.; Helgaker, T. [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); Teale, A. M., E-mail: andrew.teale@nottingham.ac.uk [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Furness, J. W. [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

    2014-01-21

    We present a novel implementation of Kohn–Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study of both magnetic response properties and the effects of strong fields, using either standard density functionals or current-density functionals—the implementation is the first fully self-consistent implementation of the latter for molecules. Pilot applications are presented for the finite-field calculation of molecular magnetizabilities, hypermagnetizabilities, and nuclear magnetic resonance shielding constants, focusing on the impact of current-density functionals on the accuracy of the results. Existing current-density functionals based on the gauge-invariant vorticity are tested and found to be sensitive to numerical details of their implementation. Furthermore, when appropriately regularized, the resulting magnetic properties show no improvement over standard density-functional results. An advantage of the present implementation is the ability to apply density-functional theory to molecules in very strong magnetic fields, where the perturbative approach breaks down. Comparison with high accuracy full-configuration-interaction results show that the inadequacies of current-density approximations are exacerbated with increasing magnetic field strength. Standard density-functionals remain well behaved but fail to deliver high accuracy. The need for improved current-dependent density-functionals, and how they may be tested using the presented implementation, is discussed in light of our findings.

  14. Density matrix perturbation theory.

    Science.gov (United States)

    Niklasson, Anders M N; Challacombe, Matt

    2004-05-14

    An orbital-free quantum perturbation theory is proposed. It gives the response of the density matrix upon variation of the Hamiltonian by quadratically convergent recursions based on perturbed projections. The technique allows treatment of embedded quantum subsystems with a computational cost scaling linearly with the size of the perturbed region, O(N(pert.)), and as O(1) with the total system size. The method allows efficient high order perturbation expansions, as demonstrated with an example involving a 10th order expansion. Density matrix analogs of Wigner's 2n+1 rule are also presented.

  15. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

    DEFF Research Database (Denmark)

    Cornaton, Y.; Stoyanova, A.; Jensen, Hans Jørgen Aagaard;

    2013-01-01

    An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse and relies on a long-range-interacting wave function instead...... expression when expanded in perturbation theory. In contrast to the usual RSDH functionals, RSDHf describes the coupling between long- and short-range correlations as an orbital-dependent contribution. Calculations on the first four noble-gas dimers show that this coupling has a significant effect...

  16. The correlation function for density perturbations in an expanding universe. I - Linear theory

    Science.gov (United States)

    Mcclelland, J.; Silk, J.

    1977-01-01

    The evolution of the two-point correlation function for adiabatic density perturbations in the early universe is studied. Analytical solutions are obtained for the evolution of linearized spherically symmetric adiabatic density perturbations and the two-point correlation function for these perturbations in the radiation-dominated portion of the early universe. The results are then extended to the regime after decoupling. It is found that: (1) adiabatic spherically symmetric perturbations comparable in scale with the maximum Jeans length would survive the radiation-dominated regime; (2) irregular fluctuations are smoothed out up to the scale of the maximum Jeans length in the radiation era, but regular fluctuations might survive on smaller scales; (3) in general, the only surviving structures for irregularly shaped adiabatic density perturbations of arbitrary but finite scale in the radiation regime are the size of or larger than the maximum Jeans length in that regime; (4) infinite plane waves with a wavelength smaller than the maximum Jeans length but larger than the critical dissipative damping scale could survive the radiation regime; and (5) black holes would also survive the radiation regime and might accrete sufficient mass after decoupling to nucleate the formation of galaxies.

  17. Cosmological density perturbations from perturbed couplings

    CERN Document Server

    Tsujikawa, S

    2003-01-01

    The density perturbations generated when the inflaton decay rate is perturbed by a light scalar field $\\chi$ are studied. By explicitly solving the perturbation equations for the system of two scalar fields and radiation, we show that even in low energy-scale inflation nearly scale-invariant spectra of scalar perturbations with an amplitude set by observations are obtained through the conversion of $\\chi$ fluctuations into adiabatic density perturbations. We demonstrate that the spectra depend on the average decay rate of the inflaton & on the inflaton fluctuations. We then apply this new mechanism to string cosmologies & generalized Einstein theories and discuss the conditions under which scale-invariant spectra are possible.

  18. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

    OpenAIRE

    Cornaton, Yann; Stoyanova, Alexandrina; Jensen, Hans Jørgen Aa.; Fromager, Emmanuel

    2013-01-01

    An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] and relies on a long-range interacting wavefunction instead of the non-interacting Kohn-Sham one. When second-order corrections to the density are neglected, the energy expression reduces to a range-separated double-hyb...

  19. Functional Counterpart of Lagrangian Theorem and Perturbative Density Functional Theory: a Forgotten Idea

    Institute of Scientific and Technical Information of China (English)

    周世琦

    2002-01-01

    In this Letter, we truncate the functional expansion of the non-uniform first-order direct correlation function (DCF) around the bulk density at the lowest order. But the truncation is performed formally and exactly by making use of functional counterpart of the Lagrangian theorem of differential calculus. Consequently the expansion coefficient, i.e. the uniform second-order DCF, is replaced by its non-uniform counterpart whose density argument is an appropriate mixture of calculated density distribution and the bulk density with a mixing parameter determined by a hard-wall sum rule. The non-uniform second-order DCF is then approximated by the uniform second-order DCF with an appropriate weighted density as its density argument. The present formally exact truncated functional expansion predicts the density distribution in good agreement with simulation data for hard sphere and Lennard-Jones fluid exerted by an external field.

  20. Modified interfacial statistical associating fluid theory: a perturbation density functional theory for inhomogeneous complex fluids.

    Science.gov (United States)

    Jain, Shekhar; Dominik, Aleksandra; Chapman, Walter G

    2007-12-28

    A density functional theory based on Wertheim's first order perturbation theory is developed for inhomogeneous complex fluids. The theory is derived along similar lines as interfacial statistical associating fluid theory [S. Tripathi and W. G. Chapman, J. Chem. Phys. 122, 094506 (2005)]. However, the derivation is more general and applies broadly to a range of systems, retaining the simplicity of a segment density based theory. Furthermore, the theory gives the exact density profile for ideal chains in an external field. The general avail of the theory has been demonstrated by applying the theory to lipids near surfaces, lipid bilayers, and copolymer thin films. The theoretical results show excellent agreement with the results from molecular simulations.

  1. Density functional theory for molecular multiphoton ionization in the perturbative regime.

    Science.gov (United States)

    Toffoli, Daniele; Decleva, Piero

    2012-10-07

    A general implementation of the lowest nonvanishing order perturbation theory for the calculation of molecular multiphoton ionization cross sections is proposed in the framework of density functional theory. Bound and scattering wave functions are expanded in a multicentric basis set and advantage is taken of the full molecular point group symmetry, thus enabling the application of the formalism to medium-size molecules. Multiphoton ionization cross sections and angular asymmetry parameters have been calculated for the two- and four-photon ionization of the H(2) (+) molecule, for linear and circular light polarizations. Both fixed and random orientations of the target molecule have been considered. To demonstrate the efficiency of the proposed methodology, the two-photon cross section and angular asymmetry parameters for the HOMO and HOMO-1 orbital ionization of benzene are also presented.

  2. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.

    Science.gov (United States)

    Neese, Frank; Schwabe, Tobias; Grimme, Stefan

    2007-03-28

    A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124, 34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density functional theory (DFT). This fractional correlation energy is calculated at the level of second-order many-body perturbation theory (PT2) and replaces some of the semilocal DFT correlation of standard hybrid DFT methods. The new "double hybrid" functionals (termed, e.g., B2-PLYP) contain only two empirical parameters that have been adjusted in thermochemical calculations on parts of the G2/3 benchmark set. The methods have provided the lowest errors ever obtained by any DFT method for the full G3 set of molecules. In this work, the applicability of the new functionals is extended to the exploration of potential energy surfaces with analytic gradients. The theory of the analytic gradient largely follows the standard theory of PT2 gradients with some additional subtleties due to the presence of the exchange-correlation terms in the self-consistent field operator. An implementation is reported for closed-shell as well as spin-unrestricted reference determinants. Furthermore, the implementation includes external point charge fields and also accommodates continuum solvation models at the level of the conductor like screening model. The density fitting resolution of the identity (RI) approximation can be applied to the evaluation of the PT2 part with large gains in computational efficiency. For systems with approximately 500-600 basis functions the evaluation of the double hybrid gradient is approximately four times more expensive than the calculation of the standard hybrid DFT gradient. Extensive test calculations are provided for main group elements and transition metal containing species. The results reveal that the B2-PLYP functional provides excellent molecular geometries that are superior compared to those from standard DFT and MP2.

  3. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    Science.gov (United States)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

  4. turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

    CERN Document Server

    Ge, Xiaochuan; Rocca, Dario; Gebauer, Ralph; Baroni, Stefano

    2014-01-01

    We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C$_{21}$O$_{11}$H$_{21}$) molecule using the Gaussian09 and turboTDDFT 1.0 codes.

  5. Excited states from range-separated density-functional perturbation theory

    CERN Document Server

    Rebolini, Elisa; Teale, Andrew M; Helgaker, Trygve; Savin, Andreas

    2014-01-01

    We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straight-forward perturbation theory, and an extension of the G{\\"o}rling--Levy one that has the advantage of keeping the ground-state density constant at each order in the perturbation. Only the first, simpler, variant is tested here on the helium and beryllium atoms and on the dihydrogene molecule. The first-order correction within this perturbation theory improves significantly the total ground-and excited-state energies of the different systems. However, the excitation energies are mostly deterio-rated with respect to the zeroth-order ones, which may be explained by the fact that the ionization energy is no longer correct for all interaction strengths. The second variant of the perturbation theory should improve these re...

  6. Testing for the Gaussian nature of cosmological density perturbations through the three-point temperature correlation function

    Science.gov (United States)

    Luo, Xiaochun; Schramm, David N.

    1993-01-01

    One of the crucial aspects of density perturbations that are produced by the standard inflation scenario is that they are Gaussian where seeds produced by topological defects tend to be non-Gaussian. The three-point correlation function of the temperature anisotropy of the cosmic microwave background radiation (CBR) provides a sensitive test of this aspect of the primordial density field. In this paper, this function is calculated in the general context of various allowed non-Gaussian models. It is shown that the Cosmic Background Explorer and the forthcoming South Pole and balloon CBR anisotropy data may be able to provide a crucial test of the Gaussian nature of the perturbations.

  7. Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

    Science.gov (United States)

    Seo, Dong-Kyun

    2007-11-14

    We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

  8. Density perturbations with relativistic thermodynamics

    CERN Document Server

    Maartens, R

    1997-01-01

    We investigate cosmological density perturbations in a covariant and gauge- invariant formalism, incorporating relativistic causal thermodynamics to give a self-consistent description. The gradient of density inhomogeneities splits covariantly into a scalar part, a rotational vector part that is determined by the vorticity, and a tensor part that describes the shape. We give the evolution equations for these parts in the general dissipative case. Causal thermodynamics gives evolution equations for viswcous stress and heat flux, which are coupled to the density perturbation equation and to the entropy and temperature perturbation equations. We give the full coupled system in the general dissipative case, and simplify the system in certain cases.

  9. Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

    NARCIS (Netherlands)

    Bukowski, R.; Szalewicz, K.; Groenenboom, G.C.; Avoird, A. van der

    2006-01-01

    A new six-dimensional interaction potential for the water dimer has been obtained by fitting interaction energies computed at 2510 geometries using a variant of symmetry-adapted perturbation theory (SAPT) based on density functional theory (DFT) description of monomers, referred to as SAPT(DFT). The

  10. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States.

    Science.gov (United States)

    Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo; De Angelis, Filippo; Tarantelli, Francesco; Pastore, Mariachiara

    2014-09-09

    Making use of the recently developed excited state charge displacement analysis [E. Ronca et al., J. Chem. Phys. 140, 054110 (2014)], suited to quantitatively characterize the charge fluxes coming along an electronic excitation, we investigate the role of the density relaxation effects in the overall description of electronically excited states of different nature, namely, valence, ionic, and charge transfer (CT), considering a large set of prototypical small and medium-sized molecular systems. By comparing the response densities provided by time-dependent density functional theory (TDDFT) and the corresponding relaxed densities obtained by applying the Z-vector postlinear-response approach [N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984)] with those obtained by highly correlated state-of-the-art wave function calculations, we show that the inclusion of the relaxation effects is imperative to get an accurate description of the considered excited states. We also examine what happens at the quality of the response function when an increasing amount of Hartree-Fock (HF) exchange is included in the functional, showing that the usually improved excitation energies in the case of CT states are not always the consequence of an improved description of their overall properties. Remarkably, we find that the relaxation of the response densities is always able to reproduce, independently of the extent of HF exchange in the functional, the benchmark wave function densities. Finally, we propose a novel and computationally convenient strategy, based on the use of the natural orbitals derived from the relaxed TDDFT density to build zero-order wave function for multireference perturbation theory calculations. For a significant set of different excited states, the proposed approach provided accurate excitation energies, comparable to those obtained by computationally demanding ab initio calculations.

  11. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

    Science.gov (United States)

    Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-01

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  12. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

    Science.gov (United States)

    Thorvaldsen, Andreas J; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-07

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  13. Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes.

    Science.gov (United States)

    Zuchowski, Piotr S; Podeszwa, Rafał; Moszyński, Robert; Jeziorski, Bogumił; Szalewicz, Krzysztof

    2008-08-28

    We present an implementation of symmetry-adapted perturbation theory (SAPT) to interactions of high-spin open-shell monomers forming high-spin dimers. The monomer spin-orbitals used in the expressions for the electrostatic and exchange contributions to the interaction energy are obtained from density functional theory using a spin-restricted formulation of the open-shell Kohn-Sham (ROKS) method. The dispersion and induction energies are expressed through the density-density response functions predicted by the time-dependent ROKS theory. The method was applied to several systems: NH...He, CN...Ne, H2O...HO2, and NH...NH. It provides accuracy comparable to that of the best previously available methods such as the open-shell coupled-cluster method with single, double, and noniterative triple excitations, RCCSD(T), with a significantly reduced computational cost.

  14. Computation of phonon spectra from density-functional perturbation theory in the projector augmented-wave approach

    Science.gov (United States)

    Torrent, Marc; Jollet, Francois; Audouze, Christophe; Gonze, Xavier

    2009-03-01

    The density-functional perturbation theory expressions have been derived within the projector augmented-wave formalism (PAW) and compared to those found in the ultrasoft pseudopotential framework [1]. They have been recently implemented in the abinit package [2] in the case of perturbations of the atomic-displacement type. We summarize the key points of this implementation: The variational and non-variational forms of the 2nd-order total energy changes are detailed. The resolution of the variational principle by a generalized Sternheimer equation is explained (the 1st-order wave-function change is found with a band-by-band conjugate gradient algorithm). We focus on some difficulties: metallic electronic occupations, response to incommensurate perturbations of periodic systems Results on pure compounds are presented; a comparison with results from pseudopotentials approach is performed in order to highlight the effect of the PAW methodology and its accuracy. [1] Audouze, Jollet, Torrent and Gonze. Phys. Rev. B 73, 235101 (2006); 78, 035105 (2008) [2] http://www.abinit.org.

  15. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

    Science.gov (United States)

    Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying; Ropo, Matti; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Blum, Volker

    2015-09-01

    A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant (‘RI-LVL’), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

  16. Hydrogen, oxygen and hydroxyl on porous silicon surface: A joint density-functional perturbation theory and infrared spectroscopy approach

    Energy Technology Data Exchange (ETDEWEB)

    Alfaro, Pedro; Palavicini, Alessio; Wang, Chumin, E-mail: chumin@unam.mx

    2014-11-28

    Based on the density functional perturbation theory (DFPT), infrared absorption spectra of porous silicon are calculated by using an ordered pore model, in which columns of silicon atoms are removed along the [001] direction and dangling bonds are initially saturated with hydrogen atoms. When these atoms on the pore surface are gradually replaced by oxygen ones, the ab-initio infrared absorption spectra reveal oxygen, hydroxyl, and coupled hydrogen–oxygen vibrational modes. In a parallel way, freestanding porous silicon samples were prepared by using electrochemical etching and they were further thermally oxidized in a dry oxygen ambient. Fourier transform infrared spectroscopy was used to investigate the surface modifications caused by oxygen adsorption. In particular, the predicted hydroxyl and oxygen bound to the silicon pore surface are confirmed. Finally, a global analysis of measured transmittance spectra has been performed by means of a combined DFPT and thin-film optics approach. - Highlights: • The density functional perturbation theory is used to study infrared absorption. • An ordered pore model is used to investigate the oxidation in porous silicon (PSi). • Infrared transmittance spectra of oxidized PSi freestanding samples are measured.

  17. Effect of Interface Structure on Thermal Boundary Conductance by using First-principles Density Functional Perturbation Theory

    Institute of Scientific and Technical Information of China (English)

    GAO Xue; ZHANG Yue; SHANG Jia-Xiang

    2011-01-01

    We choose a Si/Ge interface as a research object to investigate the infiuence of interface disorder on thermal boundary conductance. In the calculations, the diffuse mismatch model is used to study thermal boundary conductance between two non-metallic materials, while the phonon dispersion relationship is calculated by the first-principles density functional perturbation theory. The results show that interface disorder limits thermal transport. The increase of atomic spacing at the interface results in weakly coupled interfaces and a decrease in the thermal boundary conductance. This approach shows a simplistic method to investigate the relationship between microstructure and thermal conductivity.%We choose a Si/Ge interface as a research object to investigate the influence of interface disorder on thermal boundary conductance.In the calculations,the diffuse mismatch model is used to study thermal boundary conductance between two non-metallic materials,while the phonon dispersion relationship is calculated by the first-principles density functional perturbation theory.The results show that interface disorder limits thermal transport.The increase of atomic spacing at the interface results in weakly coupled interfaces and a decrease in the thermal boundary conductance.This approach shows a simplistic method to investigate the relationship between microstructure and thermal conductivity.It is well known that interfaces can play a dominant role in the overall thermal transport characteristics of structures whose length scale is less than the phonon mean free path.When heat flows across an interface between two different materials,there exists a temperature jump at the interface.Thermal boundary conductance (TBC),which describes the efficiency of heat flow at material interfaces,plays an importance role in the transport of thermal energy in nanometerscale devices,semiconductor superlattices,thin film multilayers and nanocrystalline materials.[1

  18. Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

    Science.gov (United States)

    Hoffmann, Mark R; Helgaker, Trygve

    2015-03-01

    A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

  19. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    Science.gov (United States)

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  20. Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

    Science.gov (United States)

    Sohier, Thibault; Calandra, Matteo; Mauri, Francesco

    2017-08-01

    The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementation of density functional perturbation theories tailored for the case of two-dimensional heterostructures in field-effect configuration. Key ingredients are the inclusion of a truncated Coulomb interaction in the direction perpendicular to the slab and the possibility of simulating charging of the slab via field effects. With this implementation we can access total energies, force and stress tensors, the vibrational properties and the electron-phonon interaction. We demonstrate the relevance of the method by studying flexural acoustic phonons and their coupling to electrons in graphene doped by field effect. In particular, we show that while the electron-phonon coupling to those phonons can be significant in neutral graphene, it is strongly screened and negligible in doped graphene, in disagreement with other recent first-principles reports. Consequently, the gate-induced coupling with flexural acoustic modes would not be detectable in transport measurements on doped graphene.

  1. exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

    Science.gov (United States)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-01

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  2. Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory.

    Science.gov (United States)

    Fromager, Emmanuel; Jensen, Hans Jørgen Aa

    2011-07-21

    Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational implementation of the latter is based on a Neumann series which, interestingly, even though the effect is small, usually diverges. A convergence technique, which perhaps can be applied in other uses of Neumann series in perturbation theory, is proposed. The numerical results thus obtained show that, in weakly bound systems, self-consistency can be neglected since the long-range correlation does not affect the density significantly. Although MP is not adequate for multireference systems, it can still be used as a reliable analysis tool. Though the density change is not negligible anymore in such cases, self-consistency effects are found to be much smaller than long-range correlation effects (less than 10% for the systems considered). For that reason, a sensible approximation might be to update the short-range energy functional term while freezing its functional derivative, namely, the short-range local potential, in the wave function optimization. The accuracy of such an approximation still needs to be assessed.

  3. Metallophilic interactions in A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) from range-separated density-functional perturbation theory

    Science.gov (United States)

    Alam, Md Mehboob; Fromager, Emmanuel

    2012-12-01

    Metallophilicity in A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au), which was previously studied by Riedel et al. [S. Riedel, P. Pyykkö, R.A. Mata, H.-J. Werner, Chem. Phys. Lett. 405 (2005) 148], is revisited by means of single- and multi-reference range-separated second-order density-functional perturbation theories. The commonly used μ = 0.4 a.u. range-separation parameter enables to capture the metal-metal attraction and, thus, to treat it within second-order many-body perturbation theory (MBPT2) while 'intramolecular' electron correlation is described within density-functional theory (DFT). When compared to CCSD(T), the hybrid MBPT2-DFT methods perform much better than regular MBPT2 and DFT.

  4. N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene

    CERN Document Server

    Guo, Sheng; Hu, Weifeng; Sun, Qiming; Chan, Garnet Kin-Lic

    2015-01-01

    The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to tackle static correlation in large active spaces. We present a combination of the DMRG and strongly-contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high order reduced density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of poly-p-phenylene vinylene(PPV).

  5. Perturbation calculation of thermodynamic density of states.

    Science.gov (United States)

    Brown, G; Schulthess, T C; Nicholson, D M; Eisenbach, M; Stocks, G M

    2011-12-01

    The density of states g (ε) is frequently used to calculate the temperature-dependent properties of a thermodynamic system. Here a derivation is given for calculating the warped density of states g*(ε) resulting from the addition of a perturbation. The method is validated for a classical Heisenberg model of bcc Fe and the errors in the free energy are shown to be second order in the perturbation. Taking the perturbation to be the difference between a first-principles quantum-mechanical energy and a corresponding classical energy, this method can significantly reduce the computational effort required to calculate g(ε) for quantum systems using the Wang-Landau approach.

  6. Matter Density Perturbations in Modified Teleparallel Theories

    CERN Document Server

    Wu, Yi-Peng

    2012-01-01

    We study the matter density perturbations in modified teleparallel gravity theories, where extra degrees of freedom arise from the local Lorentz violation in the tangent space. We formulate a vierbein perturbation with variables addressing all the 16 components of the vierbein field. By assuming the perfect fluid matter source, we examine the cosmological implication of the 6 unfamiliar new degrees of freedom in modified $f(T)$ gravity theories. We find that despite the new modes in the vierbein scenario provide no explicit significant effect in the small-scale regime, they exhibit some deviation from the standard general relativity results in super-horizon scales.

  7. Matter density perturbation and power spectrum in running vacuum model

    CERN Document Server

    Geng, Chao-Qiang

    2016-01-01

    We investigate the matter density perturbation $\\delta_m$ and power spectrum $P(k)$ in the running vacuum model (RVM) with the cosmological constant being a function of the Hubble parameter, given by $\\Lambda = \\Lambda_0 + 6 \\sigma H H_0+ 3\

  8. Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be2, Mg2, and Ca2

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Cimiraglia, Renzo; Jensen, Hans Jørgen Aagaard

    2010-01-01

    A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state pe...

  9. Linear Density Perturbations in Multifield Coupled Quintessence

    CERN Document Server

    Leithes, Alexander; Mulryne, David J; Nunes, Nelson J

    2016-01-01

    We study the behaviour of linear perturbations in multifield coupled quintessence models. Using gauge invariant linear cosmological perturbation theory we provide the full set of governing equations for this class of models, and solve the system numerically. We apply the numerical code to generate growth functions for various examples, and compare these both to the standard $\\Lambda$CDM model and to current and future observational bounds. Finally, we examine the applicability of the "small scale approximation", often used to calculate growth functions in quintessence models, in light of upcoming experiments such as SKA and Euclid. We find the deviation of the full equation results for large k modes from the approximation exceeds the experimental uncertainty for these future surveys. The numerical code, PYESSENCE, written in Python will be publicly available.

  10. Bonding charge density from atomic perturbations.

    Science.gov (United States)

    Wang, Yi; Wang, William Yi; Chen, Long-Qing; Liu, Zi-Kui

    2015-05-15

    Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first-principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level.

  11. Effects of thermal inflation on small scale density perturbations

    CERN Document Server

    Hong, Sungwook E; Lee, Young Jae; Stewart, Ewan D; Zoe, Heeseung

    2015-01-01

    In cosmological scenarios with thermal inflation, extra eras of moduli matter domination, thermal inflation and flaton matter domination exist between primordial inflation and the radiation domination of Big Bang nucleosynthesis. During these eras, cosmological perturbations on small scales can enter and re-exit the horizon, modifying the power spectrum on those scales. The largest modified scale, $k_\\mathrm{b}$, touches the horizon size when the expansion changes from deflation to inflation at the transition from moduli domination to thermal inflation. We analytically calculate the evolution of perturbations from moduli domination through thermal inflation and evaluate the curvature perturbation on the constant radiation density hypersurface at the end of thermal inflation to determine the late time curvature perturbation. Our resulting transfer function suppresses the power spectrum by a factor $\\sim 50$ at $k \\gg k_\\mathrm{b}$, with $k_\\mathrm{b}$ corresponding to anywhere from megaparsec to subparsec scal...

  12. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes.

    Science.gov (United States)

    Zein, Samir; Neese, Frank

    2008-08-28

    The paper presents a method comparison for the prediction of zero-field splitting (ZFS) parameters in a series of Mn (II) coordination complexes. The test set consists of Mn (II) complexes that are experimentally well-characterized by X-ray diffraction and high-field electron paramagnetic resonance. Their ZFS parameters have been calculated using density functional theory (DFT) as well as complete active space self-consistent field (CASSCF) methods. It is shown that the recently introduced coupled-perturbed spin-orbit coupling (CP-SOC) approach [ Neese, F. J. Chem. Phys. 2007, 127, 164112 ] together with hybrid-DFT functionals leads to a slope of the correlation line (plot of experimental vs calculated D values) that is essentially unity provided that the direct spin-spin interaction is properly included in the treatment. This is different from our previous DFT study on the same series of complexes where a severe overestimation of the D parameter has been found [ Zein, S. ; Duboc, C. ; Lubitz, W. ; Neese, F. Inorg. Chem. 2008, 47, 134 ]. CASSCF methods have been used to evaluate the ZFS in an "ab initio ligand-field" type treatment. The study demonstrates that a substantial part of the relevant physics is lost in such a treatment since only excitations within the manganese d-manifold are accounted for. Thus, a severe underestimation of the D parameter has been found. Because the CASSCF calculations in combination with quasidegenerate perturbation theory treats the SOC to all orders, we have nevertheless verified that second-order perturbation theory is an adequate approximation in the case of the high-spin d (5) configuration.

  13. Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers.

    Science.gov (United States)

    Misquitta, Alston J; Szalewicz, Krzysztof

    2005-06-01

    A symmetry-adapted perturbation theory based on Kohn-Sham determinants [SAPT(KS)] and utilizing asymptotically corrected exchange-correlation potentials has been applied to the He2, Ne2, (H2O)2, and (CO2)2 dimers. It is shown that SAPT(KS) is able to recover the electrostatic, first-order exchange, second-order induction, and exchange-induction energies with an accuracy approaching and occasionally surpassing that of regular SAPT at the currently programmed theory level. The use of the asymptotic corrections is critical to achieve this accuracy. The SAPT(KS) results can be obtained at a small fraction of the time needed for regular SAPT calculations. The robustness of the SAPT(KS) method with respect to the basis set size is also demonstrated. A theoretical justification for high accuracy of SAPT(KS) predictions for the electrostatic, first-order exchange, and second-order induction energies has been provided.

  14. Statistics of cosmic density profiles from perturbation theory

    CERN Document Server

    Bernardeau, Francis; Codis, Sandrine

    2013-01-01

    The joint probability distribution function (PDF) of the density within multiple concentric spherical cells is considered. It is shown how its cumulant generating function can be obtained at tree order in perturbation theory as the Legendre transform of a function directly built in terms of the initial moments. In the context of the upcoming generation of large-scale structure surveys, it is conjectured that this result correctly models such a function for finite values of the variance. Detailed consequences of this assumption are explored. In particular the corresponding one-cell density probability distribution at finite variance is computed for realistic power spectra, taking into account its scale variation. It is found to be in agreement with $\\Lambda$-CDM simulations at the few percent level for a wide range of density values and parameters. Related explicit analytic expansions at the low and high density tails are given. The conditional (at fixed density) and marginal probability of the slope -- the de...

  15. Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory.

    Science.gov (United States)

    Sedlak, Robert; Řezáč, Jan

    2017-04-11

    In density functional theory-based symmetry-adapted perturbation theory (DFT-SAPT) interaction energy calculations, the most demanding step is the calculation of the London dispersion term. For this bottleneck to be avoided and DFT-SAPT to be made applicable to larger systems, the ab initio dispersion terms can be replaced by one calculated empirically at an almost negligible cost ( J. Phys. Chem. A 2011 ; 115 , 11321 - 11330 ). We present an update of this approach that improves accuracy and makes the method applicable to a wider range of systems. It is based on Grimme's D3 dispersion correction for DFT, where the damping function is changed to one suitable for the calculation of the complete dispersion energy. The best results have been achieved with the Tang-Toennies damping function. It has been parametrized on the S66×8 data set for which we report density fitting DFT-SAPT/aug-cc-pVTZ interaction energy decomposition. The method has been validated on a diverse set of noncovalent systems including difficult cases such as very compact noncovalent complexes of charge-transfer type. The root-mean-square errors in the complete test set are 0.73 and 0.42 kcal mol(-1) when charge-transfer complexes are excluded. The proposed empirical dispersion terms can also be used outside the DFT-SAPT framework, e.g., for the estimation of the amount of dispersion in a calculation where only the total interaction energy is known.

  16. A natural origin of primordial density perturbations

    CERN Document Server

    Lieu, Richard

    2009-01-01

    We suggest here a mechanism for the seeding of the primordial density fluctuations. We point out that a process like reheating at the end of inflation will inevitably generate perturbations, even on superhorizon scales, by the local diffusion of energy. Provided that the reheating temperature is of order the GUT scale, the density contrast $\\delta_R$ for spheres of radius $R$ will be of order $10^{-5}$ at horizon entry, consistent with the values measured by \\texttt{WMAP}. If this were a purely classical process, $\\delta_R^2$ would fall as $1/R^4$ beyond the horizon, and the resulting primordial density power spectrum would be $P(k) \\propto k^n$ with $n=4$. However, as shown by Gabrielli et al, a quantum diffusion process can generate a power spectrum with any index in the range $01$). Thus, the two characteristic parameters that determine the appearance of present day structures could be natural consequences of this mechanism. These are in any case the minimum density variations that must have formed if the ...

  17. Formation of Voids from Negative Density Perturbations

    Science.gov (United States)

    de Araujo, J. C. N.; Opher, R.

    1990-11-01

    RESUMEN. Se estudia la formaci6n de huecos a partir de un espectro negativo de perturbaciones, tomando en cuenta la expansi6n del Universo, arrastre por fotones, enfriamiento por fotones, fotoionizaci6n, ioniza- ci6n colisional, enfriamiento Lyman a y la formaci6n y enfriamiento de moleculas H2. Nuestros resultados predicen la existencia de regiones 1/10 de Ia densidad promedio para regiones de masa lO - 1O10M . ABSTRACT. In the present paer we study the formation of voids from a negative spectrum of perturbations taking into account the expansion of the Universe, photon-drag, photon-cooling, photoionization, collisional ionization, Lyman a cooling and the formation and cooling of 112 molecules. Our results predict the existence of regions 1/10 the average density for regions of mass 1O - 1O10M@ : CLUSTERS-GALAXIES - COSMOLOGY

  18. Internal wave pressure, velocity, and energy flux from density perturbations

    CERN Document Server

    Allshouse, Michael R; Morrison, Philip J; Swinney, Harry L

    2016-01-01

    Determination of energy transport is crucial for understanding the energy budget and fluid circulation in density varying fluids such as the ocean and the atmosphere. However, it is rarely possible to determine the energy flux field $\\mathbf{J} = p \\mathbf{u}$, which requires simultaneous measurements of the pressure and velocity perturbation fields, $p$ and $\\mathbf{u}$. We present a method for obtaining the instantaneous $\\mathbf{J}(x,z,t)$ from density perturbations alone: a Green's function-based calculation yields $p$, and $\\mathbf{u}$ is obtained by integrating the continuity equation and the incompressibility condition. We validate our method with results from Navier-Stokes simulations: the Green's function method is applied to the density perturbation field from the simulations, and the result for $\\mathbf{J}$ is found to agree typically to within $1\\%$ with $\\mathbf{J}$ computed directly using $p$ and $ \\mathbf{u}$ from the Navier-Stokes simulation. We also apply the Green's function method to densit...

  19. Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory

    CERN Document Server

    Caruso, Fabio; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias

    2012-01-01

    For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the correlation energy (EX+cRPA). For an unbiased comparison and to prevent spurious starting point effects both approaches are iterated to full self-consistency (i.e. sc-RPA and sc-GW). The exchange-correlation diagrams in both approaches are topologically identical, but in sc-RPA they are evaluated with non-interacting and in sc-GW with interacting Green functions. This has a profound consequence for the dissociation region, where sc-RPA is superior to sc-GW. We argue that for a given diagrammatic expansion, the DFT framework outperforms the many-body framework when it comes to bond-breaking. We attribute this to the difference in the correlation energy rather than the treatment of the kinetic energy.

  20. Enhancement of piezoelectric constants induced by cation-substitution and two-dimensional strain effects on ZnO predicted by density functional perturbation theory

    Science.gov (United States)

    Nakamura, Kaoru; Higuchi, Sadao; Ohnuma, Toshiharu

    2016-03-01

    Using density functional perturbation theory, we investigated the effect of various substitutional dopant elements and in-plane strain on the piezoelectric properties of ZnO. The piezoelectric stress constant e33 of doped ZnO was found to depend on the formal charge of the substitutional dopant. By decomposing the piezoelectric stress constant e33 into the individual atomic contributions, the change in the piezoelectric properties was found to originate from a change in the coupling between the atomic displacement and the strain. Furthermore, we found that in-plane tensile strain along the a axis, which is specific to the thin film, can enhance the piezoelectric constant of ZnO. A phase transition from wurtzite to h-BN-type structure was found to occur with increasing in-plane tensile. The piezoelectric strain constant d33 was predicted to reach ˜200 pC/N for 2.78 at. % V-substituted ZnO at 5.5% in-plane strain, just before the phase transition. These theoretical results suggest that the piezoelectric constant of ZnO can be enhanced by controlling the in-plane strain via selection of the substrate material and dopant element.

  1. Density perturbation growth in teleparallel cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Geng, Chao-Qiang [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing, 400065 (China); Wu, Yi-Peng, E-mail: geng@phys.nthu.edu.tw, E-mail: s9822508@m98.nthu.edu.tw [Department of Physics, National Tsing Hua University, Hsinchu, 300 Taiwan (China)

    2013-04-01

    We study the cosmological perturbations in teleparallel dark energy models in which there is a dynamical scalar field with a non-minimal coupling to gravity. We find that the propagating degrees of freedom are the same as in quintessence cosmology despite that variables of the perturbed vierbein field are greater than those in metric theories. We numerically show some evident discrepancy from general relativity in the evolutions of the perturbations on all scales of the universe. We also demonstrate that the gravitational interactions are enhanced during the unique tracker evolutions in these models.

  2. Density Perturbation Growth in Teleparallel Cosmology

    CERN Document Server

    Geng, Chao-Qiang

    2012-01-01

    We study the cosmological perturbations in teleparallel dark energy models in which there is a dynamical scalar field with a non-minimal coupling to gravity. We find that the propagating degrees of freedom are the same as in quintessence cosmology despite that variables of the perturbed vierbein field are greater than those in metric theories. The resulting growth evolution shows that gravitational interactions are enhanced during the unique tracker evolution of teleparallel dark energy models.

  3. Perturbing microwave beams by plasma density fluctuations

    Directory of Open Access Journals (Sweden)

    Köhn Alf

    2017-01-01

    Full Text Available The propagation of microwaves across a turbulent plasma density layer is investigated with full-wave simulations. To properly represent a fusion edge-plasma, drift-wave turbulence is considered based on the Hasegawa-Wakatani model. Scattering and broadening of a microwave beam whose amplitude distribution is of Gaussian shape is studied in detail as a function of certain turbulence properties. Parameters leading to the strongest deterioration of the microwave beam are identified and implications for existing experiments are given.

  4. Perturbative QCD at finite temperature and density

    CERN Document Server

    Niégawa, A

    1997-01-01

    This is a comprehensive review on the perturbative hot QCD including the recent developments. The main body of the review is concentrated upon dealing with physical quantities like reaction rates. Contents: \\S1. Introduction, \\S2. Perturbative thermal field theory: Feynman rules, \\S3. Reaction-rate formula, \\S4. Hard-thermal-loop resummation scheme in hot QCD, \\S5. Effective action, \\S6. Hard modes with $|P^2| \\leq O (g^2 T^2)$, hard-thermal-loop resummation scheme, \\S9. Conclusions.

  5. Efficient perturbation theory to improve the density matrix renormalization group

    Science.gov (United States)

    Tirrito, Emanuele; Ran, Shi-Ju; Ferris, Andrew J.; McCulloch, Ian P.; Lewenstein, Maciej

    2017-02-01

    The density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. It has been applied to solve many physical problems, including the calculation of ground states and dynamical properties. In this work, we develop a perturbation theory of the DMRG (PT-DMRG) to greatly increase its accuracy in an extremely simple and efficient way. Using the canonical matrix product state (MPS) representation for the ground state of the considered system, a set of orthogonal basis functions {| ψi> } is introduced to describe the perturbations to the ground state obtained by the conventional DMRG. The Schmidt numbers of the MPS that are beyond the bond dimension cutoff are used to define these perturbation terms. The perturbed Hamiltonian is then defined as H˜i j= ; its ground state permits us to calculate physical observables with a considerably improved accuracy compared to the original DMRG results. We benchmark the second-order perturbation theory with the help of a one-dimensional Ising chain in a transverse field and the Heisenberg chain, where the precision of the DMRG is shown to be improved O (10 ) times. Furthermore, for moderate L the errors of the DMRG and PT-DMRG both scale linearly with L-1 (with L being the length of the chain). The linear relation between the dimension cutoff of the DMRG and that of the PT-DMRG at the same precision shows a considerable improvement in efficiency, especially for large dimension cutoffs. In the thermodynamic limit we show that the errors of the PT-DMRG scale with √{L-1}. Our work suggests an effective way to define the tangent space of the ground-state MPS, which may shed light on the properties beyond the ground state. This second-order PT-DMRG can be readily generalized to higher orders, as well as applied to models in higher dimensions.

  6. Perturbation Theory of the Cosmological Log-Density Field

    CERN Document Server

    Wang, Xin; Szapudi, István; Szalay, Alex; Chen, Xuelei; Lesgourgues, Julien; Riotto, Antonio; Sloth, Martin; 10.1088/0004-637X/735/1/32

    2011-01-01

    The matter density field exhibits a nearly lognormal probability density distribution (PDF) after entering into the nonlinear regime. Recently, it has been shown that the shape of the power spectrum of a logarithmically transformed density field is very close to the linear density power spectrum, motivating an analytic study of it. In this paper, we develop cosmological perturbation theory for the power spectrum of this field. Our formalism is developed in the context of renormalized perturbation theory, which helps to regulate the convergence behavior of the perturbation series, and of the Taylor- series expansion we use of the logarithmic mapping. This approach allows us to handle the critical issue of density smoothing in a straightforward way. We also compare our perturbative results with simulation measurements.

  7. PERTURBATION THEORY FOR THE FOCK-DIRAC DENSITY MATRIX

    Science.gov (United States)

    ATOMIC ENERGY LEVELS, *ATOMIC ORBITALS, *QUANTUM THEORY , ATOMIC SPECTROSCOPY, ELECTRONS, EXCITATION, FUNCTIONS(MATHEMATICS), MATHEMATICAL ANALYSIS, NUCLEAR SPINS, PERTURBATION THEORY , SOLID STATE PHYSICS, THEORY

  8. ADDITIVE FUNCTIONALS AND PERTURBATION OF SEMIGROUP

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The perturbation of semigroup by a multiplicative functional with bounded variation is investigated in the frame of weak duality. The strong continuity and Schrodinger type equation of the perturbated semigroup are discussed. A few switching identities and formulae conerning dual additive functionals and Revuz measures are given.

  9. The cosmic web for density perturbations of various scales

    CERN Document Server

    Suhhonenko, I; Liivamägi, L J; Saar, E; Einasto, M; Hütsi, G; Müller, V; Starobinsky, A A; Tago, E; Tempel, E

    2011-01-01

    We follow the evolution of galaxy systems in numerical simulation. Our goal is to understand the role of density perturbations of various scales in the formation and evolution of the cosmic web. We perform numerical simulations with the full power spectrum of perturbations, and with spectrum cut at long wavelengths. Additionally, we have one model, where we cut the intermediate waves. We analyze the density field and study the void sizes and density field clusters in different models. Our analysis shows that the fine structure (groups and clusters of galaxies) is created by small-scale density perturbations of scale $\\leq 8$ \\Mpc. Filaments of galaxies and clusters are created by perturbations of intermediate scale from $\\sim 8$ to $\\sim 32$ \\Mpc, superclusters of galaxies by larger perturbations. We conclude that the scale of the pattern of the cosmic web is determined by density perturbations of scale up to $\\sim 100$ \\Mpc. Larger perturbations do not change the pattern of the web, but modulate the richness...

  10. Perturbative thermodynamics at nonzero isospin density for cold QCD

    CERN Document Server

    Graf, Thorben; Fraga, Eduardo S

    2015-01-01

    We use next-to-leading-order in perturbation theory to investigate the effects of a finite isospin density on the thermodynamics of cold strongly interacting matter. Our results include nonzero quark masses and are compared to lattice data.

  11. Perturbative thermodynamics at nonzero isospin density for cold QCD

    Science.gov (United States)

    Graf, Thorben; Schaffner-Bielich, Juergen; Fraga, Eduardo S.

    2016-04-01

    We use next-to-leading order in perturbation theory to investigate the effects of a finite isospin density on the thermodynamics of cold strongly interacting matter. Our results include nonzero quark masses and are compared to lattice data.

  12. Quantal Density Functional Theory II

    CERN Document Server

    Sahni, Viraht

    2009-01-01

    Discusses approximation methods and applications of Quantal Density Functional Theory (QDFT), a local effective-potential-energy theory of electronic structure. This book describes approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT

  13. ADDITIVE FUNCTIONALS AND PERTURBATION OF SEMIGROUP

    Institute of Scientific and Technical Information of China (English)

    JINMENGWEI; YINGJIANGANG

    2001-01-01

    The perturbation of semigroup by a multiplicative functional with bounded variation is investigated in the frame of weak duality. The strong continuity and SchrSdinger type equation of the perturbated semigroup are discussed. A few switching identities and formulae conerning dual additive functionais and Revuz measures are given.

  14. Scale invariant density perturbations from cyclic cosmology

    Science.gov (United States)

    Frampton, Paul Howard

    2016-04-01

    It is shown how quantum fluctuations of the radiation during the contraction era of a comes back empty (CBE) cyclic cosmology can provide density fluctuations which re-enter the horizon during the subsequent expansion era and at lowest order are scale invariant, in a Harrison-Zel’dovich-Peebles sense. It is necessary to be consistent with observations of large scale structure.

  15. Perturbative partition function for squashed S^5

    CERN Document Server

    Imamura, Yosuke

    2012-01-01

    We compute the index of 6d N=(1,0) theories on S^5xR containing vector and hypermultiplets. We only consider the perturbative sector without instantons. By compactifying R to S^1 with a twisted boundary condition and taking the small radius limit, we derive the perturbative partition function on a squashed S^5. The 1-loop partition function is represented in a simple form with the triple sine function.

  16. N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

    Science.gov (United States)

    Guo, Sheng; Watson, Mark A; Hu, Weifeng; Sun, Qiming; Chan, Garnet Kin-Lic

    2016-04-12

    The strongly contracted variant of second-order N-electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to address static correlation in large active spaces. We present a combination of the DMRG and strongly contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high-order reduced-density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of a trimer model of poly(p-phenylenevinylene) (PPV(n = 3)).

  17. Asymptotic Density of Eigenvalue Clusters for the Perturbed Landau Hamiltonian

    CERN Document Server

    Pushnitski, Alexander; Villegas-Blas, Carlos

    2011-01-01

    We consider the Landau Hamiltonian (i.e. the 2D Schroedinger operator with constant magnetic field) perturbed by an electric potential V which decays sufficiently fast at infinity. The spectrum of the perturbed Hamiltonian consists of clusters of eigenvalues which accumulate to the Landau levels. Applying a suitable version of the anti-Wick quantization, we investigate the asymptotic distribution of the eigenvalues within a given cluster as the number of the cluster tends to infinity. We obtain an explicit description of the asymptotic density of the eigenvalues in terms of the Radon transform of the perturbation potential V.

  18. Matter density perturbation and power spectrum in running vacuum model

    Science.gov (United States)

    Geng, Chao-Qiang; Lee, Chung-Chi

    2016-10-01

    We investigate the matter density perturbation δm and power spectrum P(k) in the running vacuum model (RVM) with the cosmological constant being a function of the Hubble parameter, given by Λ = Λ0 + 6σHH0 + 3νH2, in which the linear and quadratic terms of H would originate from the QCD vacuum condensation and cosmological renormalization group, respectively. Taking the dark energy perturbation into consideration, we derive the evolution equation for δm and find a specific scale dcr = 2π/kcr, which divides the evolution of the universe into the sub and super-interaction regimes, corresponding to k ≪ kcr and k ≫ kcr, respectively. For the former, the evolution of δm has the same behavior as that in the ΛCDM model, while for the latter, the growth of δm is frozen (greatly enhanced) when ν + σ > ( matter and dark energy. It is clear that the observational data rule out the cases with ν < 0 and ν + σ < 0, while the allowed window for the model parameters is extremely narrow with ν , |σ | ≲ {O}(10^{-7}).

  19. Matter density perturbation and power spectrum in running vacuum model

    Science.gov (United States)

    Geng, Chao-Qiang; Lee, Chung-Chi

    2017-01-01

    We investigate the matter density perturbation δm and power spectrum P(k) in the running vacuum model, with the cosmological constant being a function of the Hubble parameter, given by Λ = Λ0 + 6σHH0 + 3νH2, in which the linear and quadratic terms of H would originate from the QCD vacuum condensation and cosmological renormalization group, respectively. Taking the dark energy perturbation into consideration, we derive the evolution equation for δm and find a specific scale dcr = 2π/kcr, which divides the evolution of the universe into the sub-interaction and super-interaction regimes, corresponding to k ≪ kcr and k ≫ kcr, respectively. For the former, the evolution of δm has the same behaviour as that in the Λ cold dark model, while for the latter, the growth of δm is frozen (greatly enhanced) when ν + σ > (extremely narrow with ν , |σ | ≲ O(10^{-7}).

  20. Proton Radiography as an electromagnetic field and density perturbation diagnostic

    Energy Technology Data Exchange (ETDEWEB)

    Mackinnon, A; Patel, P; Town, R; Edwards, M; Phillips, T; Lerner, S; Price, D; Hicks, D; Key, M; Hatchett, S; Wilks, S; King, J; Snavely, R; Freeman, R; Boehlly, T; Koenig, M; Martinolli, E; Lepape, S; Benuzzi-Mounaix, A; Audebert, P; Gauthier, J; Borghesi, M; Romagnani, L; Toncian, T; Pretzler, G; Willi, O

    2004-04-15

    Laser driven proton beams have been used to diagnose transient fields and density perturbations in laser produced plasmas. Grid deflectometry techniques have been applied to proton radiography to obtain precise measurements of proton beam angles caused by electromagnetic fields in laser produced plasmas. Application of proton radiography to laser driven implosions has demonstrated that density conditions in compressed media can be diagnosed with MeV protons. This data has shown that proton radiography can provide unique insight into transient electromagnetic fields in super critical density plasmas and provide a density perturbation diagnostics in compressed matter . PACS numbers: 52.50.Jm, 52.40.Nk, 52.40.Mj, 52.70.Kz

  1. Asymptotic Analysis of Invariant Density of Randomly Perturbed Dynamical Systems

    OpenAIRE

    Mikami, Toshio

    1990-01-01

    The invariant density of diffusion processes which are small random perturbations of dynamical systems can be expanded in W.K.B. type, as the random effect disappears, in the set in which the Freidlin-Wentzell quasipotential $V(\\cdot)$ is of $C^\\infty$-class and each coefficient which appears in the expansion is of $C^\\infty$-class.

  2. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

    Science.gov (United States)

    Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

    2017-02-14

    We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

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

    Science.gov (United States)

    Casida, Mark E; Huix-Rotllant, Miquel

    2016-01-01

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

  4. Using projector augmented-wave (PAW) formalism inside the density-functional perturbation theory; L'utilisation du formalisme PAW en theorie de la fonctionnelle de la densite perturbee

    Energy Technology Data Exchange (ETDEWEB)

    Audouze, Ch

    2006-07-01

    In condensed matter physics, ab-initio simulation allows to get macroscopic quantities (for example equations of state) from microscopic ones, as phonon frequencies which characterize the vibration Eigenmodes of the system. Therefore, one can theoretically predict the behavior of the material at very high pressure conditions, which can be out of reach by experiences. Computations of phonon spectrum are obtained thanks to the linear response theory, where the equations of Density Functional Theory (as the Kohn-Sham model) are perturbed around their fundamental state. The linear response functionality is one of the options included in the ABINIT code, which is an open source package developed in particular by a team of the CEA-DAM (DPTA) and the Catholic University of Louvain-la-Neuve (Belgium). Nevertheless, in spite of using pseudopotentials, computations of phonon spectrum are not tractable for heavy chemical elements, even on massively parallel computers. In order to overcome this difficulty, the linear response theory had to be extended to the PAW (Projector Augmented-Waves) formalism. In this CEA report, we first detail the PAW model, giving to it a more mathematical framework. Then we establish the linear response equations within the PAW formalism, up to the third order derivative of the total energy, for an isolated molecular system and for generic perturbations. Lastly, all these results are specified to the particular case of atom displacements and for perturbations associated to the change of an external potential in which the molecule is set. (author)

  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. 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.

  7. On high-order perturbative calculations at finite density

    CERN Document Server

    Ghisoiu, Ioan

    2017-01-01

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes. Applications of these rules will be discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  8. On high-order perturbative calculations at finite density

    Science.gov (United States)

    Ghişoiu, Ioan; Gorda, Tyler; Kurkela, Aleksi; Romatschke, Paul; Säppi, Matias; Vuorinen, Aleksi

    2017-02-01

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes - a result reminiscent of a previously proposed "naive real-time formalism" for vacuum diagrams. Applications of these rules are discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  9. Density Perturbations from Modulated Decay of the Curvaton

    CERN Document Server

    Langlois, David

    2013-01-01

    We study density perturbations, including their non-Gaussianity, in models in which the decay rate of the curvaton depends on another light scalar field, denoted the modulaton. Although this model shares some similarities with the standard curvaton and modulated reheating scenarios, it exhibits interesting predictions for f_NL and g_NL that are specific to this model. We also discuss the possibility that both modulaton and curvaton fluctuations contribute to the final curvature perturbation. Our results naturally include the standard curvaton and modulated reheating scenarios as specific limits and are thus useful to present a unified treatment of these models and their variants.

  10. Plasma actuator electron density measurement using microwave perturbation method

    Energy Technology Data Exchange (ETDEWEB)

    Mirhosseini, Farid; Colpitts, Bruce [Electrical and Computer Engineering, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 (Canada)

    2014-07-21

    A cylindrical dielectric barrier discharge plasma under five different pressures is generated in an evacuated glass tube. This plasma volume is located at the center of a rectangular copper waveguide cavity, where the electric field is maximum for the first mode and the magnetic field is very close to zero. The microwave perturbation method is used to measure electron density and plasma frequency for these five pressures. Simulations by a commercial microwave simulator are comparable to the experimental results.

  11. Kurtosis, skewness, and non-Gaussian cosmological density perturbations

    Science.gov (United States)

    Luo, Xiaochun; Schramm, David N.

    1993-01-01

    Cosmological topological defects as well as some nonstandard inflation models can give rise to non-Gaussian density perturbations. Skewness and kurtosis are the third and fourth moments that measure the deviation of a distribution from a Gaussian. Measurement of these moments for the cosmological density field and for the microwave background temperature anisotropy can provide a test of the Gaussian nature of the primordial fluctuation spectrum. In the case of the density field, the importance of measuring the kurtosis is stressed since it will be preserved through the weakly nonlinear gravitational evolution epoch. Current constraints on skewness and kurtosis of primeval perturbations are obtained from the observed density contrast on small scales and from recent COBE observations of temperature anisotropies on large scales. It is also shown how, in principle, future microwave anisotropy experiments might be able to reveal the initial skewness and kurtosis. It is shown that present data argue that if the initial spectrum is adiabatic, then it is probably Gaussian, but non-Gaussian isocurvature fluctuations are still allowed, and these are what topological defects provide.

  12. Intrinsic-Density Functionals

    CERN Document Server

    Engel, J

    2006-01-01

    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.

  13. Plasma density perturbation caused by probes at low gas pressure

    Science.gov (United States)

    Sternberg, Natalia; Godyak, Valery

    2017-09-01

    An analysis of plasma parameter perturbations caused by a spherical probe immersed into a spherical plasma is presented for arbitrary collisionality and arbitrary ratios of probe to plasma dimensions. The plasma was modeled by the fluid plasma equations with ion inertia and nonlinear ion friction force that dominate plasma transport at low gas pressures. Significant depletion of the plasma density around the probe surface has been found. The area of plasma depletion coincides with the sensing area of different kinds of magnetic and microwave probes and will therefore lead to errors in data inferred from measurements with such probes.

  14. Fingerprints of Primordial Universe Paradigms as Features in Density Perturbations

    CERN Document Server

    Chen, Xingang

    2011-01-01

    Experimentally distinguishing different primordial universe paradigms that lead to the Big Bang model is an outstanding challenge in modern cosmology and astrophysics. We show that a generic type of signals that exist in primordial universe models can be used for such purpose. These signals are induced by tiny oscillations of massive fields and manifest as features in primordial density perturbations. They are capable of recording the time-dependence of the scale factor of the primordial universe, and therefore provide direct evidence for specific paradigm.

  15. Transfer function analysis of thermospheric perturbations

    Science.gov (United States)

    Mayr, H. G.; Harris, I.; Varosi, F.; Herrero, F. A.; Spencer, N. W.

    1986-01-01

    Applying perturbation theory, a spectral model in terms of vectors spherical harmonics (Legendre polynomials) is used to describe the short term thermospheric perturbations originating in the auroral regions. The source may be Joule heating, particle precipitation or ExB ion drift-momentum coupling. A multiconstituent atmosphere is considered, allowing for the collisional momentum exchange between species including Ar, O2, N2, O, He and H. The coupled equations of energy, mass and momentum conservation are solved simultaneously for the major species N2 and O. Applying homogeneous boundary conditions, the integration is carred out from the Earth's surface up to 700 km. In the analysis, the spherical harmonics are treated as eigenfunctions, assuming that the Earth's rotation (and prevailing circulation) do not significantly affect perturbations with periods which are typically much less than one day. Under these simplifying assumptions, and given a particular source distribution in the vertical, a two dimensional transfer function is constructed to describe the three dimensional response of the atmosphere. In the order of increasing horizontal wave numbers (order of polynomials), this transfer function reveals five components. To compile the transfer function, the numerical computations are very time consuming (about 100 hours on a VAX for one particular vertical source distribution). However, given the transfer function, the atmospheric response in space and time (using Fourier integral representation) can be constructed with a few seconds of a central processing unit. This model is applied in a case study of wind and temperature measurements on the Dynamics Explorer B, which show features characteristic of a ringlike excitation source in the auroral oval. The data can be interpreted as gravity waves which are focused (and amplified) in the polar region and then are reflected to propagate toward lower latitudes.

  16. Application of singular perturbation method in analyzing traffic density waves

    Institute of Scientific and Technical Information of China (English)

    SHEN Fei-ying; GE Hong-xia; LEI Li

    2009-01-01

    Car following model is one of microscopic models for describing traffic flow. Through linear stability analysis, the neutral stability lines and the critical points are obtained for the different types of car following models and two modified models. The singular perturbation method has been used to derive various nonlinear wave equations, such as the Korteweg-de-Vries (KdV) equation and the modified Korteweg-de-Vries (mKdV) equation, which could describe different density waves occurring in traffic flows under certain conditions. These density waves are mainly employed to depict the formation of traffic jams in the congested traffic flow. The general soliton solutions are given for the different types of car following models, and the results have been used to the modified models efficiently.

  17. Standard Clock in Primordial Density Perturbations and Cosmic Microwave Background

    CERN Document Server

    Chen, Xingang

    2014-01-01

    Standard Clocks in the primordial epoch leave a special type of features in the primordial perturbations, which can be used to directly measure the scale factor of the primordial universe as a function of time a(t), thus discriminating between inflation and alternatives. We have started to search for such signals in the Planck 2013 data using the key predictions of the Standard Clock. In this Letter, we present an interesting candidate with the inflation fingerprint. Motivated by this candidate, we construct and compute full Standard Clock models and use the more complete prediction to make more extensive comparison with data.

  18. Cascades and perturbed Morse-Bott functions

    CERN Document Server

    Banyaga, Augustin

    2011-01-01

    Let $f:M \\rightarrow \\mathbb{R}$ be a Morse-Bott function on a finite dimensional closed smooth manifold $M$. Choosing an appropriate Riemannian metric on $M$ and Morse-Smale functions $f_j:C_j \\rightarrow \\mathbb{R}$ on the critical submanifolds $C_j$, one can construct a Morse chain complex whose boundary operator is defined by counting cascades \\cite{FraTheA}. Similar data, which also includes a parameter $\\epsilon > 0$ that scales the Morse-Smale functions $f_j$, can be used to define an explicit perturbation of the Morse-Bott function $f$ to a Morse-Smale function $h_\\epsilon:M \\rightarrow \\mathbb{R}$ \\cite{AusMor} \\cite{BanDyn}. In this paper we show that the Morse-Smale-Witten chain complex of $h_\\epsilon$ is the same as the Morse chain complex defined using cascades for any $\\epsilon >0$ sufficiently small. That is, the two chain complexes have the same generators, and their boundary operators are the same (up to a choice of sign). Thus, the Morse Homology Theorem implies that the homology of the casc...

  19. Partition density functional theory

    Science.gov (United States)

    Nafziger, Jonathan

    Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.

  20. 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...

  1. Multiconfiguration Pair-Density Functional Theory.

    Science.gov (United States)

    Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

    2014-09-09

    We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

  2. Perturbation Theory of the Cosmological Log-Density Field

    DEFF Research Database (Denmark)

    Wang, Xin; Neyrinck, Mark; Szapudi, István

    2011-01-01

    , motivating an analytic study of it. In this paper, we develop cosmological perturbation theory for the power spectrum of this field. Our formalism is developed in the context of renormalized perturbation theory, which helps to regulate the convergence behavior of the perturbation series, and of the Taylor...

  3. Adiabatic density perturbations in a cosmological model with massive neutrinos

    Science.gov (United States)

    Jaroszynski, M.

    Lifshitz (1946) has investigated the gravitational instability of a Friedmann Universe model. He treated the matter content of the universe as a single perfect fluid. In other studies, a two fluid approach was used to represent neutrinos and other kinds of matter separately. A distribution function was used by Peebles and Yu (1970), and also by Silk and Wilson (1980) to describe photons of the black-body background during and after the recombination of the primeval plasma. The approach used in the present investigation is similar, except for two differences. No collisional term is used in the kinetic equation, and massive particles are considered. A detailed description is provided of the method used to investigate the gravitational instability of a cosmological model with massive neutrinos. It is pointed out that the obtained results are preliminary. The final spectrum of perturbations is similar to those of Peebles and Yu (1970), and Wilson and Silk (1981).

  4. Propagation in 3D of microwaves through density perturbations

    CERN Document Server

    Williams, T R N; O'Brien, M R; Vann, R G L

    2013-01-01

    Simulations using 3D and 2D full-wave codes have shown that edge filaments in tokamak plasmas can significantly affect the propagation of microwaves across a broad frequency spectrum, resulting in scattering angles of up to 46 degrees. Parameter scans were carried out for density perturbations comparable in width and amplitude to MAST filaments and the effect on the measured emission was calculated. 3D effects were discovered in the case of an obliquely incident beam. In general, the problem of EM propagation past wavelength-sized 3D inhomogeneities is not well understood, yet is of importance for both heating and diagnostic applications in the electron cyclotron frequency range for tokamaks, as well as atmospheric physics. To improve this understanding, a new cold-plasma code, EMIT-3D, was written to extend full-wave microwave simulations in magnetized plasmas to 3D, and make comparisons to the existing 2D code IPF-FDMC. This work supports MAST experiments using the SAMI diagnostic to image microwave emissio...

  5. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.

    Science.gov (United States)

    Freitag, Leon; Knecht, Stefan; Angeli, Celestino; Reiher, Markus

    2017-02-14

    We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess, in a study of a heme model, the accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.

  6. Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group

    CERN Document Server

    Freitag, Leon; Angeli, Celestino; Reiher, Markus

    2016-01-01

    We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess in a study of a heme model the accuracy of the strongly- and partially-contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.

  7. Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: case study of the polarizabilities of disubstituted azoarene molecules.

    Science.gov (United States)

    Shedge, Sapana V; Carmona-Espíndola, Javier; Pal, Sourav; Köster, Andreas M

    2010-02-18

    We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn-Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obtain the perturbed density matrix. NIA-CPKS is different from the conventional CPKS approach in that the perturbed Kohn-Sham matrix is obtained numerically, thereby yielding a single-step solution to CPKS. ADPT is an alternative approach to the analytical CPKS method in the framework of the auxiliary density functional theory. It is shown that the polarizabilities obtained using these two methods are in good agreement with each other. Comparisons are made for disubstituted azoarenes, which give support to the push-pull mechanism. Both methods reproduce the same trend for polarizabilities because of the substitution pattern of the azoarene moiety. Our results are consistent with the standard organic chemistry "activating/deactivating" sequence. We present the polarizabilities of the above molecules calculated with three different exchange-correlation functionals and two different auxiliary function sets. The computational advantages of both methods are also discussed.

  8. Nonlinear evolution of density and flow perturbations on a Bjorken background

    CERN Document Server

    Brouzakis, Nikolaos; Tetradis, Nikolaos; Wiedemann, Urs Achim

    2015-01-01

    Density perturbations and their dynamic evolution from early to late times can be used for an improved understanding of interesting physical phenomena both in cosmology and in the context of heavy-ion collisions. We discuss the spectrum and bispectrum of these perturbations around a longitudinally expanding fireball after a heavy-ion collision. The time-evolution equations couple the spectrum and bispectrum to each other, as well as to higher-order correlation functions through nonlinear terms. A non-trivial bispectrum is thus always generated, even if absent initially. For initial conditions corresponding to a model of independent sources, we discuss the linear and nonlinear evolution is detail. We show that, if the initial conditions are sufficiently smooth for fluid dynamics to be applicable, the nonlinear effects are relatively small.

  9. Nonlinear evolution of density and flow perturbations on a Bjorken background

    Science.gov (United States)

    Brouzakis, Nikolaos; Floerchinger, Stefan; Tetradis, Nikolaos; Wiedemann, Urs Achim

    2015-03-01

    Density perturbations and their dynamic evolution from early to late times can be used for an improved understanding of interesting physical phenomena both in cosmology and in the context of heavy-ion collisions. We discuss the spectrum and bispectrum of these perturbations around a longitudinally expanding fireball after a heavy-ion collision. The time-evolution equations couple the spectrum and bispectrum to each other, as well as to higher-order correlation functions through nonlinear terms. A nontrivial bispectrum is thus always generated, even if absent initially. For initial conditions corresponding to a model of independent sources, we discuss the linear and nonlinear evolution in detail. We show that, if the initial conditions are sufficiently smooth for fluid dynamics to be applicable, the nonlinear effects are relatively small.

  10. Semiclassics in Density Functional Theory

    Science.gov (United States)

    Lee, Donghyung; Cangi, Attila; Elliott, Peter; Burke, Kieron

    2009-03-01

    Recently, we published an article [1] about the semiclassical origin of density functional theory. We showed that the density and the kinetic energy density of one dimensional finite systems with hard walls can be expressed in terms of the external potential using the semiclassical Green's function method. Here, we show a uniformization scheme for the semiclassical density and the kinetic energy density for turning-point problems.[1] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008).

  11. Application of functional analysis to perturbation theory of differential equations. [nonlinear perturbation of the harmonic oscillator

    Science.gov (United States)

    Bogdan, V. M.; Bond, V. B.

    1980-01-01

    The deviation of the solution of the differential equation y' = f(t, y), y(O) = y sub O from the solution of the perturbed system z' = f(t, z) + g(t, z), z(O) = z sub O was investigated for the case where f and g are continuous functions on I x R sup n into R sup n, where I = (o, a) or I = (o, infinity). These functions are assumed to satisfy the Lipschitz condition in the variable z. The space Lip(I) of all such functions with suitable norms forms a Banach space. By introducing a suitable norm in the space of continuous functions C(I), introducing the problem can be reduced to an equivalent problem in terminology of operators in such spaces. A theorem on existence and uniqueness of the solution is presented by means of Banach space technique. Norm estimates on the rate of growth of such solutions are found. As a consequence, estimates of deviation of a solution due to perturbation are obtained. Continuity of the solution on the initial data and on the perturbation is established. A nonlinear perturbation of the harmonic oscillator is considered a perturbation of equations of the restricted three body problem linearized at libration point.

  12. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Ying, Fuming; Gu, Junjing; Zhang, Huaiyu; Wu, Wei

    2014-10-07

    Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and thus improves the capability of the VBPT2 method dramatically. Test calculations show that internally contracted VBPT2 using only a small number of reference valence bond functions, can give results as accuracy as the VBPT2 method and other more sophisticated methods such as full configuration interaction and multireference configuration interaction.

  13. Substructure effects on the collapse of density perturbations

    CERN Document Server

    Popolo, A D

    1996-01-01

    We solve numerically the equations of motion for the collapse of a shell of baryonic matter, made of galaxies and substructure of $ 10^{6} M_{\\odot}- 10^{9} M_{\\odot}$, falling into the central regions of a cluster of galaxies taking account of dynamical friction. We calculate the evolution of the expansion parameter, a(t), of the perturbation using a coefficient of dynamical friction, $ \\eta_{0}$, calculated for a perturbation in which clustering is absent and a coefficient $ \\eta_{cl}$ obtained from a clustered one. The effect of the dynamical friction is to slow down the collapse (V. Antonuccio-Delogu \\& S. Colafrancesco 1994, hereafter AC) producing an observable variation of the parameter of expansion of the shell. The effect increases with increasing $ time depends on $ \\eta_{0}$ and $ \\eta_{cl}$. keywords: {cosmology: theory- galaxies: formation}

  14. Light Scalars and the Generation of Density Perturbations During Preheating or Inflaton Decay

    CERN Document Server

    Ackerman, L; Grässer, M L; Wise, M B; Ackerman, Lotty; Bauer, Christian W.; Graesser, Michael L.; Wise, Mark B.

    2005-01-01

    Reheating after inflation can occur through inflaton decay or efficient parametric resonant production of particles from the oscillation of the inflaton. If the particles produced interact with scalars that were light during inflation, then significant super-horizon density perturbations are generated during this era. These perturbations can be highly non-Gaussian.

  15. Numerical stochastic perturbation theory in the Schroedinger functional

    Energy Technology Data Exchange (ETDEWEB)

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk [Parma Univ. (Italy); INFN, Parma (Italy); Dalla Brida, Mattia [Trinity College Dublin (Ireland). School of Mathematics; Sint, Stefan [Trinity College Dublin (Ireland). School of Mathematics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2013-11-15

    The Schroedinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  16. Numerical Stochastic Perturbation Theory in the Schr\\"odinger Functional

    CERN Document Server

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk; Sint, Stefan

    2013-01-01

    The Schr\\"odinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  17. Perturbing rational harmonic functions by poles

    CERN Document Server

    Sète, Olivier; Liesen, Jörg

    2014-01-01

    We study how adding certain poles to rational harmonic functions of the form $R(z)-\\bar{z}$, with $R(z)$ rational and of degree $d\\geq 2$, affects the number of zeros of the resulting functions. Our results are motivated by and generalize a construction of Rhie derived in the context of gravitational microlensing (ArXiv e-print 2003). Of particular interest is the construction and the behavior of rational functions $R(z)$ that are {\\em extremal} in the sense that $R(z)-\\bar{z}$ has the maximal possible number of $5(d-1)$ zeros.

  18. Green's functions in perturbative quantum gravity

    Energy Technology Data Exchange (ETDEWEB)

    Upadhyay, Sudhaker [Indian Institute of Technology Kanpur, Department of Physics, Kanpur (India); Mandal, Bhabani Prasad [Banaras Hindu University, Department of Physics, Varanasi (India)

    2015-07-15

    We show that the Green's functions in a non-linear gauge in the theory of perturbative quantum gravity is expressed as a series in terms of those in linear gauges. This formulation also holds for operator Green's functions. We further derive the explicit relation between the Green's functions in the theory of perturbative quantum gravity in a pair of arbitrary gauges. This process involves some sort of modified FFBRST transformations which are derivable from infinitesimal field-dependent BRST transformations. (orig.)

  19. Green’s functions in perturbative quantum gravity

    Energy Technology Data Exchange (ETDEWEB)

    Upadhyay, Sudhaker, E-mail: sudhakerupadhyay@gmail.com [Department of Physics, Indian Institute of Technology Kanpur, 208016, Kanpur (India); Mandal, Bhabani Prasad, E-mail: bhabani.mandal@gmail.com [Department of Physics, Banaras Hindu University, 221005, Varanasi (India)

    2015-07-17

    We show that the Green’s functions in a non-linear gauge in the theory of perturbative quantum gravity is expressed as a series in terms of those in linear gauges. This formulation also holds for operator Green’s functions. We further derive the explicit relation between the Green’s functions in the theory of perturbative quantum gravity in a pair of arbitrary gauges. This process involves some sort of modified FFBRST transformations which are derivable from infinitesimal field-dependent BRST transformations.

  20. Statistics of initial density perturbations in heavy ion collisions and their fluid dynamic response

    Science.gov (United States)

    Floerchinger, Stefan; Wiedemann, Urs Achim

    2014-08-01

    An interesting opportunity to determine thermodynamic and transport properties in more detail is to identify generic statistical properties of initial density perturbations. Here we study event-by-event fluctuations in terms of correlation functions for two models that can be solved analytically. The first assumes Gaussian fluctuations around a distribution that is fixed by the collision geometry but leads to non-Gaussian features after averaging over the reaction plane orientation at non-zero impact parameter. In this context, we derive a three-parameter extension of the commonly used Bessel-Gaussian event-by-event distribution of harmonic flow coefficients. Secondly, we study a model of N independent point sources for which connected n-point correlation functions of initial perturbations scale like 1 /N n-1. This scaling is violated for non-central collisions in a way that can be characterized by its impact parameter dependence. We discuss to what extent these are generic properties that can be expected to hold for any model of initial conditions, and how this can improve the fluid dynamical analysis of heavy ion collisions.

  1. Statistics of initial density perturbations in heavy ion collisions and their fluid dynamic response

    CERN Document Server

    Floerchinger, Stefan

    2014-01-01

    An interesting opportunity to determine thermodynamic and transport properties in more detail is to identify generic statistical properties of initial density perturbations. Here we study event-by-event fluctuations in terms of correlation functions for two models that can be solved analytically. The first assumes Gaussian fluctuations around a distribution that is fixed by the collision geometry but leads to non-Gaussian features after averaging over the reaction plane orientation at non-zero impact parameter. In this context, we derive a three-parameter extension of the commonly used Bessel-Gaussian event-by-event distribution of harmonic flow coefficients. Secondly, we study a model of N independent point sources for which connected n-point correlation functions of initial perturbations scale like 1/N^(n-1). This scaling is violated for non-central collisions in a way that can be characterized by its impact parameter dependence. We discuss to what extent these are generic properties that can be expected to...

  2. Series Expansion of Functions with He's Homotopy Perturbation Method

    Science.gov (United States)

    Khattri, Sanjay Kumar

    2012-01-01

    Finding a series expansion, such as Taylor series, of functions is an important mathematical concept with many applications. Homotopy perturbation method (HPM) is a new, easy to use and effective tool for solving a variety of mathematical problems. In this study, we present how to apply HPM to obtain a series expansion of functions. Consequently,…

  3. Acoustic wavefield evolution as a function of source location perturbation

    KAUST Repository

    Alkhalifah, Tariq Ali

    2010-12-01

    The wavefield is typically simulated for seismic exploration applications through solving the wave equation for a specific seismic source location. The direct relation between the form (or shape) of the wavefield and the source location can provide insights useful for velocity estimation and interpolation. As a result, I derive partial differential equations that relate changes in the wavefield shape to perturbations in the source location, especially along the Earth\\'s surface. These partial differential equations have the same structure as the wave equation with a source function that depends on the background (original source) wavefield. The similarity in form implies that we can use familiar numerical methods to solve the perturbation equations, including finite difference and downward continuation. In fact, we can use the same Green\\'s function to solve the wave equation and its source perturbations by simply incorporating source functions derived from the background field. The solutions of the perturbation equations represent the coefficients of a Taylor\\'s series type expansion of the wavefield as a function of source location. As a result, we can speed up the wavefield calculation as we approximate the wavefield shape for sources in the vicinity of the original source. The new formula introduces changes to the background wavefield only in the presence of lateral velocity variation or in general terms velocity variations in the perturbation direction. The approach is demonstrated on the smoothed Marmousi model.

  4. Comments on non-Gaussian density perturbations and the production of primordial black holes

    CERN Document Server

    Bullock, J S; Bullock, James S.; Primack, Joel R.

    1998-01-01

    We review the basic arguments for the likelihood of non-Gaussian density perturbations in inflation models with primordial black hole (PBH) production. We discuss our derived distributions of field fluctuations and their implications, specifically commenting on the fine-tuning problem. We also discuss how the derived distributions may be affected when linked to metric perturbations. While linking the metric perturbations to field fluctuations in a nonlinear way may be important for determining exact probability distributions, the correct mapping is not self-evident. The calculation of P. Ivanov, which yields skew positive distribution, is based on an ansatz for the behavior of the nonlinear metric perturbation. We note that the ``natural'' generalization of the gauge-invariant formalism favored by Bond and Salopek yields an effective linear link between the distribution of field fluctuations and metric perturbations during inflation.

  5. Density functionals from deep learning

    CERN Document Server

    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 made as to the form of this structure, this approach is much more powerful and flexible than traditional approaches. As an example application, the model is shown to perform well on approximating the kinetic-energy density functional for noninteracting electrons. The model is analyzed in detail, and its advantages over conventional machine learning are discussed.

  6. Effect of small scale density perturbations on the formation of dark matter halo profiles

    CERN Document Server

    Pilipenko, S V; Lukash, V N; Mikheeva, E V

    2012-01-01

    With help of a set of toy N-body models of dark halo formation we study the impact of small scale initial perturbations on the inner density profiles of haloes. We find a significant flattening of the inner slope $\\alpha={d \\log \\rho \\over d \\log r}$ to $\\alpha=-0.5$ in some range of scales and amplitudes of the perturbations (while in the case of absence of these perturbations the NFW profile with $\\alpha=-1$ is reproduced). This effect may be responsible for the formation of cuspless galactic haloes.

  7. Effect of small-scale density perturbations on the formation of dark matter halo profiles

    Science.gov (United States)

    Pilipenko, S. V.; Doroshkevich, A. G.; Lukash, V. N.; Mikheeva, E. V.

    2012-11-01

    With the help of a set of toy N-body models of dark halo formation, we study the impact of small-scale initial perturbations on the inner density profiles of haloes. We find a significant flattening of the inner slope ? to α=-0.5 in some range of scales and amplitudes of the perturbations (while in the case of absence of these perturbations, the Navarro-Frenk-White profile with α=-1 is reproduced). This effect may be responsible for the formation of cuspless galactic haloes.

  8. Effect of small scale density perturbations on the formation of dark matter halo profiles

    OpenAIRE

    Pilipenko, S. V.; Doroshkevich, A. G.; Lukash, V. N.; Mikheeva, E. V.

    2012-01-01

    With help of a set of toy N-body models of dark halo formation we study the impact of small scale initial perturbations on the inner density profiles of haloes. We find a significant flattening of the inner slope $\\alpha={d \\log \\rho \\over d \\log r}$ to $\\alpha=-0.5$ in some range of scales and amplitudes of the perturbations (while in the case of absence of these perturbations the NFW profile with $\\alpha=-1$ is reproduced). This effect may be responsible for the formation of cuspless galact...

  9. Tent-induced perturbations on areal density of implosions at the National Ignition Facilitya)

    Science.gov (United States)

    Tommasini, R.; Field, J. E.; Hammel, B. A.; Landen, O. L.; Haan, S. W.; Aracne-Ruddle, C.; Benedetti, L. R.; Bradley, D. K.; Callahan, D. A.; Dewald, E. L.; Doeppner, T.; Edwards, M. J.; Hurricane, O. A.; Izumi, N.; Jones, O. A.; Ma, T.; Meezan, N. B.; Nagel, S. R.; Rygg, J. R.; Segraves, K. S.; Stadermann, M.; Strauser, R. J.; Town, R. P. J.

    2015-05-01

    Areal density non-uniformities seeded by time-dependent drive variations and target imperfections in Inertial Confinement Fusion (ICF) targets can grow in time as the capsule implodes, with growth rates that are amplified by instabilities. Here, we report on the first measurements of the perturbations on the density and areal density profiles induced by the membranes used to hold the capsule within the hohlraum in indirect drive ICF targets. The measurements are based on the reconstruction of the ablator density profiles from 2D radiographs obtained using pinhole imaging coupled to area backlighting, as close as 150 ps to peak compression. Our study shows a clear correlation between the modulations imposed on the areal density and measured neutron yield, and a 3× reduction in the areal density perturbations comparing a high-adiabat vs. low-adiabat pulse shape.

  10. MELNIKOV FUNCTIONS AND PERTURBATION OF A PLANAR HAMILTONIAN SYSTEM

    Institute of Scientific and Technical Information of China (English)

    JIANGQIBAO; HANMAOAN

    1999-01-01

    In this paper, Melnikov functions which apper in the study of limit cycles of a perturbed planar Hamiltonlan system are studied. There are two main contributions here. The first one is related to the explicit formulae for these functions: a new method is developed to achieve the goal for the second one (Theorem A). the authors also discover a close relation between Melnlkov functions and focal qtmntities (Theorem 13). This relation is useful in both judging when a Melnikov function is identically zero and simplifying the computation of a Melnikov function (see §5). I)espite these results, this paper also includes other related resuEs, e.g. some estimations of the upper bound for the number of limit cycles in a perturbed Hamiltonian system.

  11. A non—perturbation approach in temperature Green function theory

    Institute of Scientific and Technical Information of China (English)

    ZuoWei; WangShun-Jin

    1997-01-01

    A set of differo-integral equations for many-body connected temperature Green's functions is established which is non-perturbative in nature and provides a reasonable truncation scheme with respect to the order of many-body correlations.The method can be applied to nuclear systems at finite temperature.

  12. Non-perturbative Nekrasov partition function from string theory

    Energy Technology Data Exchange (ETDEWEB)

    Antoniadis, I., E-mail: ignatios.antoniadis@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Florakis, I., E-mail: florakis@mppmu.mpg.de [Max-Planck-Institut für Physik, Werner-Heisenberg-Institut, 80805 München (Germany); Hohenegger, S., E-mail: stefan.hohenegger@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Narain, K.S., E-mail: narain@ictp.trieste.it [High Energy Section, The Abdus Salam International Center for Theoretical Physics, Strada Costiera, 11-34014 Trieste (Italy); Zein Assi, A., E-mail: zeinassi@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Centre de Physique Théorique (UMR CNRS 7644), Ecole Polytechnique, 91128 Palaiseau (France)

    2014-03-15

    We calculate gauge instanton corrections to a class of higher derivative string effective couplings introduced in [1]. We work in Type I string theory compactified on K3×T{sup 2} and realise gauge instantons in terms of D5-branes wrapping the internal space. In the field theory limit we reproduce the deformed ADHM action on a general Ω-background from which one can compute the non-perturbative gauge theory partition function using localisation. This is a non-perturbative extension of [1] and provides further evidence for our proposal of a string theory realisation of the Ω-background.

  13. Density Functionals of Chemical Bonding

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2008-06-01

    Full Text Available The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR analysis for basic atomic and molecular systems.

  14. A perturbative analysis of Quasi-Radial density waves in galactic disks

    CERN Document Server

    Hernandez, X

    2011-01-01

    The theoretical understanding of density waves in disk galaxies starts from the classical WKB perturbative analysis of tight-winding perturbations, the key assumption being that the potential due to the density wave is approximately radial. The above has served as a valuable guide in aiding the understanding of both simulated and observed galaxies, in spite of a number of caveats being present. The observed spiral or bar patterns in real galaxies are frequently only marginally consistent with the tight-winding assumption, often in fact, outright inconsistent. Here we derive a complementary formulation to the problem, by treating quasi-radial density waves under simplified assumptions in the linear regime. We assume that the potential due to the density wave is approximately tangential, and derive the corresponding dispersion relation of the problem. We obtain an instability criterion for the onset of quasi-radial density waves, which allows a clear understanding of the increased stability of the higher order ...

  15. Do fragmentation functions in factorization theorems correctly treat non-perturbative effects?

    CERN Document Server

    Collins, John

    2016-01-01

    Current all-orders proofs of factorization of hard processes are made by extracting the leading power behavior of Feynman graphs, i.e., by extracting asymptotics strictly order-by-order in perturbation theory. The resulting parton densities and fragmentation functions include non-perturbative effects. I show how there are missing elements in the proofs; these are related to and exemplified by string and cluster models of hadronization. The proofs rely on large rapidity differences between different parts of graphs for the process; but in reality large rapidity gaps are filled in

  16. Large mixing angle solution to the solar neutrino problem and random matter density perturbations

    CERN Document Server

    Guzzo, M M; Reggiani, N

    2003-01-01

    There are reasons to believe that mechanisms exist in the solar interior which lead to random density perturbations in the resonant region of the Large Mixing Angle solution to the solar neutrino problem. We find that, in the presence of these density perturbations, the best fit point in the (sin^2(2\\theta), Delta_m^2) parameter space moves to smaller values, compared with the values obtained for the standard LMA solution. Combining solar data with KamLAND results, we find a new compatibility region, which we call VERY-LOW LMA, where sin^2(2\\theta) ~ 0.6 and Delta_m^2~2e-5 eV^2, for random density fluctuations of order 5% < \\xi< 8%. We argue that such values of density fluctuations are still allowed by helioseismological observations at small scales of order 10 - 1000 km deep inside the solar core.

  17. Response of a galactic disc to vertical perturbations : Strong dependence on density distribution

    NARCIS (Netherlands)

    Pranav, Pratyush; Jog, Chanda J.

    We study the self-consistent, linear response of a galactic disc to non-axisymmetric perturbations in the vertical direction as due to a tidal encounter, and show that the density distribution near the disc mid-plane has a strong impact on the radius beyond which distortions like warps develop. The

  18. Computing dispersion interactions in density functional theory

    Science.gov (United States)

    Cooper, V. R.; Kong, L.; Langreth, D. C.

    2010-02-01

    In this article techniques for including dispersion interactions within density functional theory are examined. In particular comparisons are made between four popular methods: dispersion corrected DFT, pseudopotential correction schemes, symmetry adapted perturbation theory, and a non-local density functional - the so called Rutgers-Chalmers van der Waals density functional (vdW-DF). The S22 benchmark data set is used to evaluate the relative accuracy of these methods and factors such as scalability and transferability are also discussed. We demonstrate that vdW-DF presents an excellent compromise between computational speed and accuracy and lends most easily to full scale application in solid materials. This claim is supported through a brief discussion of a recent large scale application to H2 in a prototype metal organic framework material (MOF), Zn2BDC2TED. The vdW-DF shows overwhelming promise for first-principles studies of physisorbed molecules in porous extended systems; thereby having broad applicability for studies as diverse as molecular adsorption and storage, battery technology, catalysis and gas separations.

  19. The chirally rotated Schroedinger functional. Theoretical expectations and perturbative tests

    Energy Technology Data Exchange (ETDEWEB)

    Dalla Brida, Mattia [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Sint, Stefan [Trinity College Dublin (Ireland). School of Mathematics; Vilaseca, Pol [Istituto Nazionale di Fisica Nucleare, Sezione di Roma (Italy)

    2016-03-15

    The chirally rotated Schroedinger functional (χSF) with massless Wilson-type fermions provides an alternative lattice regularization of the Schroedinger functional (SF), with different lattice symmetries and a common continuum limit expected from universality. The explicit breaking of flavour and parity symmetries needs to be repaired by tuning the bare fermion mass and the coefficient of a dimension 3 boundary counterterm. Once this is achieved one expects the mechanism of automatic O(a) improvement to be operational in the χSF, in contrast to the standard formulation of the SF. This is expected to significantly improve the attainable precision for step-scaling functions of some composite operators. Furthermore, the χSF offers new strategies to determine finite renormalization constants which are traditionally obtained from chiral Ward identities. In this paper we consider a complete set of fermion bilinear operators, define corresponding correlation functions and explain the relation to their standard SF counterparts. We discuss renormalization and O(a) improvement and then use this set-up to formulate the theoretical expectations which follow from universality. Expanding the correlation functions to one-loop order of perturbation theory we then perform a number of non-trivial checks. In the process we obtain the action counterterm coefficients to one-loop order and reproduce some known perturbative results for renormalization constants of fermion bilinears. By confirming the theoretical expectations, this perturbative study lends further support to the soundness of the χSF framework and prepares the ground for non-perturbative applications.

  20. Comment on the "Influence of Cosmological Transitions on the Evolution of Density Perturbations"

    CERN Document Server

    Grishchuk, L P

    1998-01-01

    The "standard inflationary result" has been confirmed once again. This time, by Martin and Schwarz [1]. The fallacy - "the closer the inflationary epoch is to the de Sitter space-time, the less important are large-scale gravitational waves in the CMBR today" - has been repeated and has been claimed to be finally proved. The paper [1] is somewhat better than many other incorrect inflationary papers on the subject of cosmological perurbations. This paper at least operates with correct equations (taken from the criticized work of Grishchuk [2, 3]). Martin and Schwarz say that Grishchuk's conclusion about approximate equality of metric amplitudes for gravitational waves and density perturbations "is wrong because the time evolution of the scalar metric perturbation through the (smooth) reheating transition was not calculated correctly". They reiterate an old inflationary fantasy about "big amplification" of scalar perturbations (in contrast to gravitational waves) during "reheating". They say that after appropria...

  1. Factorization and infrared properties of non-perturbative contributions to DIS structure functions

    CERN Document Server

    Ermolaev, B I; Troyan, S I

    2010-01-01

    Analytical expressions for the non-perturbative components of the hadronic scattering amplitudes and the DIS structure functions are not usually obtained from theoretical considerations, but are introduced phenomenologically by fitting the data. We derive some restrictions for such contributions from the general concepts of factorization and integrability. These restrictions are obtained in the context of both k_T and collinear factorizations. We also show that the use of the collinear factorization basically makes the DIS structure functions be dependent on the factorization scale. Our analysis shows that singular factors of the type x^{-a} in the initial parton densities can be used for the singlet component of the structure function F_1, provided a <1, but excludes the use of them for the other structure functions. The restrictions for the non-perturbative contributions we obtain can also be applied to other QCD reactions at high energies.

  2. Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules

    Energy Technology Data Exchange (ETDEWEB)

    Seth, Michael, E-mail: mseth@ucalgary.ca [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, AB T2N-1N4 (Canada); Ziegler, Tom, E-mail: ziegler@ucalgary.ca [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, AB T2N-1N4 (Canada)

    2012-02-20

    The theory of calculating magnetic circular dichroism in the presence of zero-field splitting is presented and illustrated with applications to small and medium-sized systems. Highlights: Black-Right-Pointing-Pointer ZFS and MCD calculated with DFT are combined. Black-Right-Pointing-Pointer Influence of ZFS on the MCD spectra of group 15 hydrides analyzed. Black-Right-Pointing-Pointer Absorption and MCD spectra of Fe-EDTA-peroxide complex calculated. Black-Right-Pointing-Pointer ZFS does not appear to influence MCD spectra qualitatively. Black-Right-Pointing-Pointer Quantitative effects are present and difficult to model. - Abstract: An implementation into the ADF program of a method for calculating zero-field splitting (ZFS) of molecules with spin degenerate ground states and S > 1/2 is reported. ZFS can influence temperature-dependent magnetic circular dichroism (MCD) intensity. Previously published equations for the calculation of MCD with time-dependent density functional theory are modified to take zero-field splitting into account. The MCD spectra of the group 15 hydrides and the complex formed from iron (III), ethylenediaminetetraacetate and peroxide, [Fe(III)(EDTA)O{sub 2}]{sup 3-} are simulated. These spectra are analyzed with particular reference to the influence of ZFS on the MCD intensity.

  3. Density matrix perturbation theory for magneto-optical response of periodic insulators

    Science.gov (United States)

    Lebedeva, Irina; Tokatly, Ilya; Rubio, Angel

    2015-03-01

    Density matrix perturbation theory offers an ideal theoretical framework for the description of response of solids to arbitrary electromagnetic fields. In particular, it allows to consider perturbations introduced by uniform electric and magnetic fields under periodic boundary conditions, though the corresponding potentials break the translational invariance of the Hamiltonian. We have implemented the density matrix perturbation theory in the open-source Octopus code on the basis of the efficient Sternheimer approach. The procedures for responses of different order to electromagnetic fields, including electric polarizability, orbital magnetic susceptibility and magneto-optical response, have been developed and tested by comparison with the results for finite systems and for wavefunction-based perturbation theory, which is already available in the code. Additional analysis of the orbital magneto-optical response is performed on the basis of analytical models. Symmetry limitations to observation of the magneto-optical response are discussed. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.

  4. 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

  5. Range shift and dose perturbation with high-density materials in proton beam therapy

    Energy Technology Data Exchange (ETDEWEB)

    Nichiporov, D., E-mail: nichipor@indiana.edu [Indiana University Integrated Science and Technology Hall, 2401 Milo B. Sampson La, Bloomington, IN 47408-1398 (United States); Moskvin, V. [Indiana University School of Medicine, 535 Barnhill Dr., RT 041, Indianapolis, IN 46202 (United States); Indiana University Health Proton Therapy Center, 2425 Milo B. Sampson La, Bloomington, IN 47408 (United States); Fanelli, L. [Indiana University Health Proton Therapy Center, 2425 Milo B. Sampson La, Bloomington, IN 47408 (United States); Das, I.J. [Indiana University School of Medicine, 535 Barnhill Dr., RT 041, Indianapolis, IN 46202 (United States); Indiana University Health Proton Therapy Center, 2425 Milo B. Sampson La, Bloomington, IN 47408 (United States)

    2011-11-15

    Radiotherapy with proton beams requires accurate knowledge of the proton range. When materials with high atomic numbers (Z) and densities (e.g. prostheses or implants) are present in the patient, they give rise to pronounced uncertainties in computed tomography data and to large errors in proton range and dose calculations. A modified analytical expression is proposed for the observed range shift in water in the presence of a high-density material of known thickness and density. The expression was verified experimentally in a clinical beam with various thicknesses and materials in a water phantom, at several beam ranges and at different depths. Measurements were also made behind the medium-to-water interface to evaluate dose perturbation using a thin window parallel plate ion chamber. Primary particle fluence variations due to the range shift were studied in a separate experiment. The measured range shift was in good agreement ({+-}0.3 mm) with the analytical expression for most of the materials studied. A small, but consistent dependence of range shift on the energy of impinging protons was found. Dose perturbation factor in water downstream of the material is less than +5% for thicknesses up to 8 g/cm{sup 2}. The proposed analytical expression can be used in clinical situations to determine the range shift in patient caused by an implanted material. Dose perturbation in the presence of an implant is due to the changes in primary particle fluence resulting from several physical processes.

  6. Density functionals for the strong-interaction limit

    Science.gov (United States)

    Seidl, Michael; Perdew, John P.; Kurth, Stefan

    2000-07-01

    The strong-interaction limit of density-functional (DF) theory is simple and provides information required for an accurate resummation of DF perturbation theory. Here we derive the point-charge-plus-continuum (PC) model for that limit, and its gradient expansion. The exchange-correlation (xc) energy Exc[ρ]≡∫10dαWα[ρ] follows from the xc potential energies Wα at different interaction strengths α>=0 [but at fixed density ρ(r)]. For small α~0, the integrand Wα is obtained accurately from perturbation theory, but the perturbation expansion requires resummation for moderate and large α. For that purpose, we present density functionals for the coefficients in the asymptotic expansion Wα-->W∞+W'∞α-1/2 for α-->∞ in the PC model. WPC∞ arises from strict correlation, and W'PC∞ from zero-point vibration of the electrons around their strictly correlated distributions. The PC values for W∞ and W'∞ agree with those from a self-correlation-free meta-generalized gradient approximation, both for atoms and for atomization energies of molecules. We also (i) explain the difference between the PC cell and the exchange-correlation hole, (ii) present a density-functional measure of correlation strength, (iii) describe the electron localization and spin polarization energy in a highly stretched H2 molecule, and (iv) discuss the soft-plasmon instability of the low-density uniform electron gas.

  7. Interval model updating using perturbation method and Radial Basis Function neural networks

    Science.gov (United States)

    Deng, Zhongmin; Guo, Zhaopu; Zhang, Xinjie

    2017-02-01

    In recent years, stochastic model updating techniques have been applied to the quantification of uncertainties inherently existing in real-world engineering structures. However in engineering practice, probability density functions of structural parameters are often unavailable due to insufficient information of a structural system. In this circumstance, interval analysis shows a significant advantage of handling uncertain problems since only the upper and lower bounds of inputs and outputs are defined. To this end, a new method for interval identification of structural parameters is proposed using the first-order perturbation method and Radial Basis Function (RBF) neural networks. By the perturbation method, each random variable is denoted as a perturbation around the mean value of the interval of each parameter and that those terms can be used in a two-step deterministic updating sense. Interval model updating equations are then developed on the basis of the perturbation technique. The two-step method is used for updating the mean values of the structural parameters and subsequently estimating the interval radii. The experimental and numerical case studies are given to illustrate and verify the proposed method in the interval identification of structural parameters.

  8. Hilbert Space of Probability Density Functions Based on Aitchison Geometry

    Institute of Scientific and Technical Information of China (English)

    J. J. EGOZCUE; J. L. D(I)AZ-BARRERO; V. PAWLOWSKY-GLAHN

    2006-01-01

    The set of probability functions is a convex subset of L1 and it does not have a linear space structure when using ordinary sum and multiplication by real constants. Moreover, difficulties arise when dealing with distances between densities. The crucial point is that usual distances are not invariant under relevant transformations of densities. To overcome these limitations, Aitchison's ideas on compositional data analysis are used, generalizing perturbation and power transformation, as well as the Aitchison inner product, to operations on probability density functions with support on a finite interval. With these operations at hand, it is shown that the set of bounded probability density functions on finite intervals is a pre-Hilbert space. A Hilbert space of densities, whose logarithm is square-integrable, is obtained as the natural completion of the pre-Hilbert space.

  9. Scaled density functional theory correlation functionals.

    Science.gov (United States)

    Ghouri, Mohammed M; Singh, Saurabh; Ramachandran, B

    2007-10-18

    We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J. Phys. Chem. A 2006, 110, 396], and its justification is the same as that of the scaled external correlation (SEC) method of Brown and Truhlar. We examine five local and five nonlocal (hybrid) DFT functionals, the latter group including three functionals developed specifically for kinetics by the Truhlar group. The optimum scale factors are obtained by use of a set of 98 data values consisting of molecules, ions, and transition states. The optimum scale factors, found with a linear regression relationship, are found to differ from unity with a high degree of correlation in nearly every case, indicating that the deviation of calculated results from the experimental values are systematic and proportional to the dynamic correlation energy. As a consequence, the SDC scaling of dynamical correlation decreases the mean errors (signed and unsigned) by significant amounts in an overwhelming majority of cases. These results indicate that there are gains to be realized from further parametrization of several popular exchange-correlation functionals.

  10. Classification and Approximate Functional Separable Solutions to the Generalized Diffusion Equations with Perturbation

    Science.gov (United States)

    Ji, Fei-Yu; Zhang, Shun-Li

    2013-11-01

    In this paper, the generalized diffusion equation with perturbation ut = A(u;ux)uII+eB(u;ux) is studied in terms of the approximate functional variable separation approach. A complete classification of these perturbed equations which admit approximate functional separable solutions is presented. Some approximate solutions to the resulting perturbed equations are obtained by examples.

  11. Some Perturbed Ostrowski Type Inequalities for Functions Whose First Derivatives Are of Bounded Variation

    OpenAIRE

    Hüseyin Budak; Mehmet Zeki Sarikaya

    2016-01-01

    The main aim of this paper is to establish some new perturbed Ostrowski type integral inequalities for functions whose first derivatives are of bounded variation. Some perturbed Ostrowski type inequalities for Lipschitzian and monotonic mappings are also obtained.

  12. A perturbative approach to the spectral zeta functions of strings, drums, and quantum billiards

    Energy Technology Data Exchange (ETDEWEB)

    Amore, Paolo [Facultad de Ciencias, CUICBAS, Universidad de Colima, Bernal Diaz del Castillo 340, Colima, Colima (Mexico)

    2012-12-15

    We show that the spectral zeta functions of inhomogeneous strings and drums can be calculated using Rayleigh-Schroedinger perturbation theory. The inhomogeneities that can be treated with this method are small but otherwise arbitrary and include the previously studied case of a piecewise constant density. In two dimensions the method can be used to derive the spectral zeta function of a domain obtained from the small deformation of a square. We also obtain exact sum rules that are valid for arbitrary densities and that correspond to the values taken by the spectral zeta function at integer positive values; we have tested numerically these sum rules in specific examples. We show that the Dirichlet or Neumann Casimir energies of an inhomogeneous string, evaluated to first order in perturbation theory, contain in some cases an irremovable divergence, but that the combination of the two is always free of divergences. Finally, our calculation of the Casimir energies of a string with piecewise constant density and of two perfectly conducting concentric cylinders, of similar radius, reproduce the results previously published.

  13. Attempt to determine the largest scale of primordial density perturbations in the universe

    Science.gov (United States)

    Berera, Arjun; Fang, Li-Zhi; Hinshaw, Gary

    1998-02-01

    The principle of causality requires that a pure power-law spectrum of cosmological density perturbations possess a super-Hubble suppression scale. We search for evidence of such suppression by performing a three parameter likelihood analysis of the COBE-DMR 4-year sky maps with respect to the amplitude, the spectral index, and the suppression scale. It is found that all suppression scales larger than c/H0 are consistent with the data, but that scales of order c/H0 are slightly preferred, at roughly the one-sigma level. Super-Hubble density fluctuations on very large scales (>>c/H0) can only be explained in the context of present theory by a de Sitter expansion phase, whereas those that are ``small'' (~c/H0) can also be explained within the standard hot big-bang model. Density perturbations originating after any conceivable de Sitter expansion phase or during non-isentropic de Sitter expansion have natural kinematic constraints which could explain a small super-Hubble suppression scale. Standard inflationary cosmology, which is characterized by isentropic de Sitter expansion, generically predicts that the particle horizon should be much larger than the present-day Hubble radius, c/H0. For such scenarios, a small super-Hubble suppression scale would require the duration of the inflation epoch to be fairly short. Suppression scales smaller than c/H0 are strongly excluded by the COBE data.

  14. Density functional theory for polymeric systems in 2D.

    Science.gov (United States)

    Słyk, Edyta; Roth, Roland; Bryk, Paweł

    2016-06-22

    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.

  15. Fast dynamics perturbation analysis for prediction of protein functional sites

    Directory of Open Access Journals (Sweden)

    Cohn Judith D

    2008-01-01

    Full Text Available Abstract Background We present a fast version of the dynamics perturbation analysis (DPA algorithm to predict functional sites in protein structures. The original DPA algorithm finds regions in proteins where interactions cause a large change in the protein conformational distribution, as measured using the relative entropy Dx. Such regions are associated with functional sites. Results The Fast DPA algorithm, which accelerates DPA calculations, is motivated by an empirical observation that Dx in a normal-modes model is highly correlated with an entropic term that only depends on the eigenvalues of the normal modes. The eigenvalues are accurately estimated using first-order perturbation theory, resulting in a N-fold reduction in the overall computational requirements of the algorithm, where N is the number of residues in the protein. The performance of the original and Fast DPA algorithms was compared using protein structures from a standard small-molecule docking test set. For nominal implementations of each algorithm, top-ranked Fast DPA predictions overlapped the true binding site 94% of the time, compared to 87% of the time for original DPA. In addition, per-protein recall statistics (fraction of binding-site residues that are among predicted residues were slightly better for Fast DPA. On the other hand, per-protein precision statistics (fraction of predicted residues that are among binding-site residues were slightly better using original DPA. Overall, the performance of Fast DPA in predicting ligand-binding-site residues was comparable to that of the original DPA algorithm. Conclusion Compared to the original DPA algorithm, the decreased run time with comparable performance makes Fast DPA well-suited for implementation on a web server and for high-throughput analysis.

  16. A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

    CERN Document Server

    Sharma, Sandeep

    2014-01-01

    We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order wavefunctions so obtained can also be used to compute the third order energy with little overhead. Our formulation has several advantages including (i) flexibility with respect to the choice of zeroth order Hamiltonian, (ii) recovery of the exact uncontracted multi-reference perturbation theory energies in the limit of large MPS bond dimension, (iii) no requirement to compute high body density matrices, (iv) an embarrassingly parallel algorithm (scaling up to the number of virtual orbitals, squared, processors). Preliminary numerical examples show that the MPS bond dimension required for accurate first order wavefunctions scales sub-linearly with the size of the basis.

  17. Probing the finite density equation of state of QCD via resummed perturbation theory

    CERN Document Server

    Mogliacci, Sylvain

    2014-01-01

    In this Ph.D. thesis, the primary goal is to present a recent investigation of the finite density thermodynamics of hot and dense quark-gluon plasma. As we are interested in a temperature regime, in which naive perturbation theory is known to lose its predictive power, we clearly need to use a refined approach. To this end, we adopt a resummed perturbation theory point of view and employ two different frameworks. We first use hard-thermal-loop perturbation theory (HLTpt) at leading order to obtain the pressure for nonvanishing quark chemical potentials, and next, inspired by dimensional reduction, resum the known four-loop weak coupling expansion for the quantity. We present and analyze our findings for various cumulants of conserved charges. This provides us with information, through correlations and fluctuations, on the degrees of freedom effectively present in the quark-gluon plasma right above the deconfinement transition. Moreover, we compare our results with state-of-the-art lattice Monte Carlo simulati...

  18. Distribution function approach to redshift space distortions. Part IV: perturbation theory applied to dark matter

    CERN Document Server

    Vlah, Zvonimir; McDonald, Patrick; Okumura, Teppei; Baldauf, Tobias

    2012-01-01

    We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order corrections which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dis...

  19. Ionospheric electron density perturbations during the 7-10 March 2012 geomagnetic storm period

    Science.gov (United States)

    Belehaki, Anna; Kutiev, Ivan; Marinov, Pencho; Tsagouri, Ioanna; Koutroumbas, Kostas; Elias, Panagiotis

    2017-02-01

    From 7 to 10 March 2012 a series of magnetospheric disturbances caused perturbations in the ionospheric electron density. Analyzing the interplanetary causes in each phase of this disturbed period, in comparison with the total electron content (TEC) disturbances, we have concluded that the interplanetary solar wind controls largely the ionospheric response. An interplanetary shock detected at 0328UT on 7 March caused the formation of prompt penetrating electric fields in the dayside that transported plasma from the near-equatorial region to higher in attitudes and latitudes forming a giant plasma fountain which is part of the so-called dayside ionospheric super-fountain. The super-fountain produces an increase in TEC which is the dominant effect at middle latitude, masking the effect of the negative storm. Simultaneously, inspecting the TEC maps, we found evidence for a turbulence in TEC propagating southward probably caused by large scale travelling ionospheric disturbances (LSTIDs) linked to auroral electrojet intensification. On 8 March, a magnetospheric sudden impulse at 1130UT accompanied with strong pulsations in all interplanetary magnetic field (IMF) components and with northward Bz component during the growth phase of the storm. These conditions triggered a pronounced directly driven substorm phase during which we observe LSTID. However, the analysis of DMSP satellite observations, provided with strong evidence for Sub-Auroral Polarization Streams (SAPS) formation that erode travelling ionospheric disturbances (TID) signatures. The overall result of these mechanisms can be detected in maps of de-trended TEC, but it is difficult to identify separately each of the sources of the observed perturbations, i.e. auroral electrojet activity and LSTIDs, super-fountain and SAPS. In order to assess the capability of the ionospheric profiler called Topside Sounder Model - assisted Digisonde (TaD model) to detect such perturbations in the electron density, electron

  20. Leptogenesis as the source of gravitino dark matter and density perturbations

    CERN Document Server

    Allahverdi, R; Allahverdi, Rouzbeh; Drees, Manuel

    2004-01-01

    We investigate the possibility that the entropy producing decay of a right-handed sneutrino condensate can simultaneously be the source of the baryon asymmetry, of gravitino dark matter, and of cosmological density perturbations. For generic values of soft supersymmetry breaking terms in the visible sector of 1-10 TeV, condensate decay can yield the dark matter abundance for gravitinos in the mass range 1 MeV to 1 TeV, provided that the resulting reheat temperature is below $10^6$ GeV. The abundance of thermally produced gravitinos before and after sneutrino decay is then negligible. We consider different leptogenesis mechanisms to generate a sufficient asymmetry, and find that low-scale soft leptogenesis works most naturally at such temperatures. The condensate can easily generate sufficient density perturbations if its initial amplitude is $\\sim {\\cal O}(M_{\\rm GUT})$, for a Hubble expansion rate during inflation $> 10^9$ GeV. Right-handed sneutrinos may therefore at the same time provide a source for baryo...

  1. Gedanken Densities and Exact Constraints in Density Functional Theory

    CERN Document Server

    Perdew, John P; Sun, Jianwei; Burke, Kieron

    2014-01-01

    Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is no...

  2. Bell Inequalities and Pseudo-functional densities

    CERN Document Server

    Geurdes, J F

    2001-01-01

    A local hidden variable model with pseudo-functional density function restricted to a binary probability event space is demonstrated to be able to reproduce the quantum correlation in an Einstein Podolsky Rosen Bohm and Aharonov type of experiment. In the density function use is made of Hadamard's finite part which disables the possibility to derive Bell's inequality from models with such a type of density function.

  3. Green’s functions and energy eigenvalues for delta-perturbed space-fractional quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Nayga, M. M., E-mail: mnayga@nip.upd.edu.ph; Esguerra, J. P. [National Institute of Physics, University of the Philippines-Diliman, Quezon City (Philippines)

    2016-02-15

    Starting from the propagator, we introduced a time-ordered perturbation expansion and employed Wick rotation to obtain a general energy-dependent Green’s function expressions for space-fractional quantum systems with Dirac delta-function perturbation. We then obtained the Green’s functions and equations for the bound state energies for the space-fractional Schrödinger equation with single and double Dirac delta well potentials and the delta-perturbed infinite well.

  4. Gene Perturbation Atlas (GPA): a single-gene perturbation repository for characterizing functional mechanisms of coding and non-coding genes.

    Science.gov (United States)

    Xiao, Yun; Gong, Yonghui; Lv, Yanling; Lan, Yujia; Hu, Jing; Li, Feng; Xu, Jinyuan; Bai, Jing; Deng, Yulan; Liu, Ling; Zhang, Guanxiong; Yu, Fulong; Li, Xia

    2015-06-03

    Genome-wide transcriptome profiling after gene perturbation is a powerful means of elucidating gene functional mechanisms in diverse contexts. The comprehensive collection and analysis of the resulting transcriptome profiles would help to systematically characterize context-dependent gene functional mechanisms and conduct experiments in biomedical research. To this end, we collected and curated over 3000 transcriptome profiles in human and mouse from diverse gene perturbation experiments, which involved 1585 different perturbed genes (microRNAs, lncRNAs and protein-coding genes) across 1170 different cell lines/tissues. For each profile, we identified differential genes and their associated functions and pathways, constructed perturbation networks, predicted transcription regulation and cancer/drug associations, and assessed cooperative perturbed genes. Based on these transcriptome analyses, the Gene Perturbation Atlas (GPA) can be used to detect (i) novel or cell-specific functions and pathways affected by perturbed genes, (ii) protein interactions and regulatory cascades affected by perturbed genes, and (iii) perturbed gene-mediated cooperative effects. The GPA is a user-friendly database to support the rapid searching and exploration of gene perturbations. Particularly, we visualized functional effects of perturbed genes from multiple perspectives. In summary, the GPA is a valuable resource for characterizing gene functions and regulatory mechanisms after single-gene perturbations. The GPA is freely accessible at http://biocc.hrbmu.edu.cn/GPA/.

  5. 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

  6. Significance of non-perturbative input to TMD gluon density for hard processes at LHC

    CERN Document Server

    Grinyuk, A A; Lykasov, G I; Zotov, N P

    2015-01-01

    We study the role of the non-perturbative input to the transverse momentum dependent (TMD) gluon density in hard processes at the LHC. We derive the input TMD gluon distribution at low scale mu0^2 ~ 1 GeV^2 from the fit of the inclusive hadron spectra measured at low transverse momenta in pp collisions at the LHC and demonstrate that the best description of these spectra for larger hadron transverse momenta can be achieved by matching the derived TMD gluon distribution with the exact solution of the Balitsky-Fadin-Kuraev-Lipatov (BFKL) equation obtained at low x and small gluon transverse momenta outside the saturation region. Then, we extend the input TMD gluon density to higher mu^2 numerically using the Catani-Ciafoloni-Fiorani-Marchesini (CCFM) gluon evolution equation. A special attention is put to the phenomenological applications of obtained TMD gluon density to some LHC processes, which are sensitive to the gluon content of a proton.

  7. Response of a galactic disc to vertical perturbations : Strong dependence on density distribution

    CERN Document Server

    Pranav, Pratyush

    2010-01-01

    We study the self-consistent, linear response of a galactic disc to non-axisymmetric perturbations in the vertical direction as due to a tidal encounter, and show that the density distribution near the disc mid-plane has a strong impact on the radius beyond which distortions like warps develop. The self-gravity of the disc resists distortion in the inner parts. Applying this approach to a galactic disc with an exponential vertical profile, Saha & Jog showed that warps develop beyond 4-6 disc scalelengths, which could hence be only seen in HI. The real galactic discs, however, have less steep vertical density distributions that lie between a sech and an exponential profile. Here we calculate the disc response for such a general sech^(2/n) density distribution, and show that the warps develop from a smaller radius of 2-4 disc scalelengths. This naturally explains why most galaxies show stellar warps that start within the optical radius. Thus a qualitatively different picture of ubiquitous optical warps emer...

  8. A model for the evolution of large density perturbations - Normalization and predictions. [In universe

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Gonzalez, E.; Sanz, J.L. (Cantabria Universidad, Santander (Spain))

    1991-01-01

    The nonlinear evolution of matter density fluctuations in the universe is studied. The Zeldovich solution is applied to the quasi-linear regime, and a model to stop the fluctuations from growing in the very nonlinear regime is considered. The model is based in the virialization of collapsing pancakes. The density contrast of a typical pancake at the time it starts to relax is given for universes with different values of Omega. With this model, it is possible to calculate the probability density of the final density fluctuations. Results on the normalization of the power spectrum of the initial density fluctuations are given as a function of Omega. Predictions of the model on the filling factor of superclusters and voids are compared with observations. 37 refs.

  9. Functional relations for the density-functional exchange and correlation functionals connecting functionals at three densities

    Science.gov (United States)

    Joubert, Daniel P.

    2012-03-01

    It is shown that the density-functional-theory exchange and correlation functionals satisfy 0=γEhx[ρN]+2Ecγ[ρN]-γEhx[ρN-1γ]-2Ecγ[ρN-1γ]+2∫d3r'[ρN-10(r)-ρN-1γ(r)]v0([ρN];r)+∫d3r'[ρN-10(r)-ρN-1γ(r)]r·∇v0([ρN];r)+∫d3r'ρN(r)r·∇vcγ([ρN];r)-∫d3r'ρN-1γ(r)r·∇vcγ([ρN-1γ];r)-∫d3r'fγ(r)r·∇vhxcγ([ρN];r)-2∫d3r'fγ(r)vhxcγ([ρN];r). In the derivation of this equation the adiabatic connection formulation is used, where the ground-state density of an N-electron system ρN is kept constant independent of the electron-electron coupling strength γ. Here Ehx[ρ] is the Hartree plus exchange energy, Ecγ[ρ] is the correlation energy, vhxcγ[ρ] is the Hartree plus exchange-correlation potential, vc[ρ] is the correlation potential, and v0[ρ]is the Kohn-Sham potential. The charge densities ρN and ρN-1γ are the N- and (N-1)-electron ground-state densities of the same Hamiltonian at electron-electron coupling strength γ. fγ(r)=ρN(r)-ρN-1γ(r) is the Fukui function. This equation can be useful in testing the internal self-consistency of approximations to the exchange and correlation functionals. As an example the identity is tested on the analytical Hooke's atom charge density for some frequently used approximate functionals.

  10. Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference state.

    Science.gov (United States)

    Yanai, Takeshi; Saitow, Masaaki; Xiong, Xiao-Gen; Chalupský, Jakub; Kurashige, Yuki; Guo, Sheng; Sharma, Sandeep

    2017-09-07

    We present the development of the multistate multireference second-order perturbation theory (CASPT2) with multi-root references, which are described using the density matrix renormalization group (DMRG) method to handle a large active space. The multistate first-order wave functions are expanded into the internally contracted (IC) basis of the single-state single-reference (SS-SR) scheme, which is shown to be the most feasible variant to use DMRG references. The feasibility of the SS-SR scheme comes from two factors: first, it formally does not require the fourth-order transition reduced density matrix (TRDM); and second, the computational complexity scales linearly with the number of the reference states. The extended multistate (XMS) treatment is further incorporated, giving suited treatment of the zeroth-order Hamiltonian despite the fact that the SS-SR based IC basis is not invariant with respect the XMS rotation. In addition, the state-specific fourth-order reduced density matrix (RDM) is eliminated in an approximate fashion using the cumulant reconstruction formula, as also done in the previous state-specific DMRG-cu(4)-CASPT2 approach. The resultant method, referred to as DMRG-cu(4)-XMS-CASPT2, uses the RDMs and TRDMs of up to third-order provided by the DMRG calculation. The multistate potential energy curves of the photoisomerization of diarylethene derivatives with CAS(26e,24o) are presented to illustrate the applicability of our theoretical approach.

  11. 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.

  12. The cold mode: A phenomenological model for the evolution of density perturbations in the intracluster medium

    CERN Document Server

    Singh, Ashmeet

    2014-01-01

    Cool cluster cores are in global thermal equilibrium but are locally thermally unstable. We study a nonlinear phenomenological model for the evolution of density perturbations in the ICM due to local thermal instability and gravity. We have analyzed and extended a model for the evolution of an over dense blob in the ICM. We find two regimes in which the over-dense blobs can cool to thermally stable low temperatures. One for large $t_{{\\rm {cool}}} / t_{\\rm {ff}}$ ($t_{{\\rm {cool}}}$ is the cooling time and $t_{{\\rm {ff}}}$ is the free fall time), where a large initial over-density is required for thermal runaway to occur; this is the regime which was previously analyzed in detail. We discover a second regime for $t_{\\rm {cool}} / t_{\\rm {ff}} \\lesssim 1$ (in agreement with Cartesian simulations of local thermal instability in an external gravitational field), where runaway cooling happens for arbitrarily small amplitudes. Numerical simulations have shown that cold gas condenses out more easily in a spherical ...

  13. 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 ...

  14. 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 ...

  15. Joint Inversion of Geoid Anomaly and Teleseismic P-Wave Delay Times: Modeling Density and Velocity Perturbations Beneath the Parana Magmatic Province

    Science.gov (United States)

    Chaves, C. A. M.; Ussami, N.; Ritsema, J.

    2014-12-01

    The Parana Magmatic Province (PMP) is one of the largest continental igneous provinces (LIP) on Earth. It is well dated at 133 Ma preceding the opening of the South Atlantic Ocean, but the causative geodynamic processes are still poorly understood. Although a low-velocity anomaly has been imaged by seismic tomography in the northeast region of the PMP and interpreted as a fossil conduct of a mantle plume that is related to the flood basalt eruptions, geochemical data indicate that such magmatism is caused by the melting of a heterogeneous and enriched lithospheric mantle with no deep plume participation. Models of density perturbations in the upper mantle estimated from joint inversion of geoid anomalies and P-wave delay times will offer important constraints on mantle dynamics. A new generation of accurate global geopotential models derived from satellite-missions (e.g. GRACE, GOCE) allows us to estimate density distribution within the Earth from geoid inversion. In order to obtain the residual geoid anomaly related to the density structure of the mantle, we use the EGM2008 model removing estimated geoid perturbations owing to variations in crustal structure (i.e., topographical masses, Moho depth, thickness of sediments and basalts). Using a spherical-Earth approximation, the density model space is represented by a set of tesseroids and the velocity model is parameterized in nodes of a spherical grid where cubic B-splines are utilized as an interpolation function. To constrain the density inversion, we add more than 10,000 manually picked teleseismic P-wave delay times. During the inversion procedure, density and P-wave velocity are linked through the optimization of a constant linear factor correlating density and velocity perturbation. Such optimization will be performed using a probability density function (PDF) [Tarantola, 2005]. We will present the preliminary results of this joint inversion scheme and hypothesize on the geodynamic processes responsible for

  16. 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.

  17. 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.

  18. 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.

  19. A Tryst With Density: Walter Kohn and Density Functional Theory

    Indian Academy of Sciences (India)

    Shobhana Narasimhan

    2017-08-01

    Walter Kohn transformed theoretical chemistry and solid statephysics with his development of density functional theory, forwhich he was awarded the Nobel Prize. This article tries toexplain, in simple terms, why this was an important advancein the field, and to describe precisely what it was that he (togetherwith his collaborators Pierre Hohenberg and Lu JeuSham) achieved.

  20. Multicomponent density functional theory embedding formulation.

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

    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(-) 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.

  1. Multicomponent density functional theory embedding formulation

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon

    2016-07-01

    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- 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.

  2. Locality of correlation in density functional theory.

    Science.gov (United States)

    Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

    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 EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, 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 BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  3. Density-functional theory of thermoelectric phenomena.

    Science.gov (United States)

    Eich, F G; Di Ventra, M; Vignale, G

    2014-05-16

    We introduce a nonequilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the energy-density operator. We identify the excess-energy density, in addition to the particle density, as the basic variable, which is reproduced by an effective noninteracting Kohn-Sham system. A novel Kohn-Sham equation emerges featuring a time-dependent and spatially varying mass which represents local temperature variations. The adiabatic contribution to the Kohn-Sham potentials is related to the entropy viewed as a functional of the particle and energy density. Dissipation can be taken into account by employing linear response theory and the thermoelectric transport coefficients of the electron gas.

  4. The stability of the MSW solution to the solar neutrino problem with respect to random matter density perturbations

    CERN Document Server

    Rossi, A

    1996-01-01

    We present a generalization of the resonant neutrino conversion in matter, including a random component in the matter density profile. The study is focused on the effect of such matter perturbations upon both large and small mixing angle MSW solutions to the solar neutrino problem. This is carried out both for the active-active \

  5. Some Perturbed Ostrowski Type Inequalities for Functions Whose First Derivatives Are of Bounded Variation

    Directory of Open Access Journals (Sweden)

    Hüseyin Budak

    2016-06-01

    Full Text Available The main aim of this paper is to establish some new perturbed Ostrowski type integral inequalities for functions whose first derivatives are of bounded variation. Some perturbed Ostrowski type inequalities for Lipschitzian and monotonic mappings are also obtained.

  6. Organization of Functional Postural Responses Following Perturbations in Multiple Directions in Elderly Fallers Standing Quietly

    Science.gov (United States)

    Matjacic, Zlatko; Sok, David; Jakovljevic, Miroljub; Cikajlo, Imre

    2013-01-01

    The objective of the study was to assess functional postural responses by analyzing the center-of-pressure trajectories resulting from perturbations delivered in multiple directions to elderly fallers. Ten elderly individuals were standing quietly on two force platforms while an apparatus delivered controlled perturbations at the level of pelvis…

  7. 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.

  8. Nuclear Energy Density Functional for KIDS

    CERN Document Server

    Gil, Hana; Hyun, Chang Ho; Park, Tae-Sun; Oh, Yongseok

    2016-01-01

    The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about the form of the functional. Our strategy is to first look at what we know, from independent considerations, about the analytical density dependence of the energy of nuclear matter and then, for practical applications, to obtain an appropriate density-dependent effective interaction by reverse engineering. In a previous work on homogeneous matter, we identified the most essential terms to include in our "KIDS" functional, named after the early-stage participating institutes. We now present first results for finite nuclei, namely the energies and radii of $^{16,28}$O, $^{40,60}$Ca.

  9. A multiconfigurational hybrid density-functional theory

    CERN Document Server

    Sharkas, Kamal; Jensen, Hans Jørgen Aa; Toulouse, Julien; 10.1063/1.4733672

    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 of the usual hybrid approximations by essentially adding a fraction \\lambda of exact static correlation in addition to the fraction \\lambda of exact exchange. Test calculations on the cycloaddition reactions of ozone with ethylene or acetylene and the dissociation of diatomic molecules with the Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) density functionals show that a good value of \\lambda is 0.25, as in the usual hybrid approximations. The results suggest that the proposed multiconfigurational hybrid approximations can improve over usual density-functional calculations for situations with strong static correlation effects.

  10. Development of New Density Functional Approximations

    Science.gov (United States)

    Su, Neil Qiang; Xu, Xin

    2017-05-01

    Kohn-Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs; (c) major sources of error in existing DFAs; and (d) some recent developments and future directions.

  11. Study on Surface Properties for Non-polar Fluids with Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    吴畏; 陆九芳; 付东; 刘金晨; 李以圭

    2004-01-01

    The density functional theory, simplified by the local density approximation and mean-field approximation, is applied to study the surface properties of pure non-polar fluids. A reasonable long rang correction is adopted to avoid the truncation of the potential. The perturbation theory is applied to establish the equation for the phase equilibrium, in which the hard-core chain fluid is as the reference fluid and the Yukawa potential is used as the perturbation term. Three parameters, elk, d and ms, are regressed from the vapor-liquid equilibria, and the surface properties, including density profile, surface tension and local surface tension profile are predicted with these parameters.

  12. Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory.

    Science.gov (United States)

    Cárdenas, Carlos; Ayers, Paul W; Cedillo, Andrés

    2011-05-07

    Density-functional-theory-based chemical reactivity indicators are formulated for degenerate and near-degenerate ground states. For degenerate states, the functional derivatives of the energy with respect to the external potential do not exist, and must be replaced by the weaker concept of functional variation. The resultant reactivity indicators depend on the specific perturbation. Because it is sometimes impractical to compute reactivity indicators for a specific perturbation, we consider two special cases: point-charge perturbations and Dirac delta function perturbations. The Dirac delta function perturbations provide upper bounds on the chemical reactivity. Reactivity indicators using the common used "average of degenerate states approximation" for degenerate states provide a lower bound on the chemical reactivity. Unfortunately, this lower bound is often extremely weak. Approximate formulas for the reactivity indicators within the frontier-molecular-orbital approximation and special cases (two or three degenerate spatial orbitals) are presented in the supplementary material. One remarkable feature that arises in the frontier molecular orbital approximation, and presumably also in the exact theory, is that removing electrons sometimes causes the electron density to increase at the location of a negative (attractive) Dirac delta function perturbation. That is, the energetic response to a reduction in the external potential can increase even when the number of electrons decreases.

  13. 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

  14. Monte Carlo Computation of Spectral Density Function in Real-Time Scalar Field Theory

    CERN Document Server

    Abbasi, Navid

    2014-01-01

    Non-perturbative study of "real-time" field theories is difficult due to the sign problem. We use Bold Schwinger-Dyson (SD) equations to study the real-time $\\phi^4$ theory in $d=4$ beyond the perturbative regime. Combining SD equations in a particular way, we derive a non-linear integral equation for the two-point function. Then we introduce a new method by which one can analytically perform the momentum part of loop integrals in this equation. The price we must pay for such simplification is to numerically solve a non-linear integral equation for the spectral density function. Using Bold diagrammatic Monte Carlo method we find non-perturbative spectral function of theory and compare it with the one obtained from perturbation theory. At the end we utilize our Monte Carlo result to find the full vertex function as the basis for the computation of real-time scattering amplitudes.

  15. PERTURBATION OF VOLTAGE-SENSITIVE Ca2+ CHANNEL FUNCTION BY VOLATILE ORGANIC SOLVENTS.

    Science.gov (United States)

    The mechanisms underlying the acute neurophysiological and behavioral effects of volatile organic compounds (VOCs) remain to be elucidated. However, the function of neuronal ion channels is perturbed by VOCs. The present study examined effects of toluene (TOL), trichloroethylene ...

  16. PERTURBATION OF VOLTAGE-SENSITIVE Ca2+ CHANNEL FUNCTION BY VOLATILE ORGANIC SOLVENTS.

    Science.gov (United States)

    The mechanisms underlying the acute neurophysiological and behavioral effects of volatile organic compounds (VOCs) remain to be elucidated. However, the function of neuronal ion channels is perturbed by VOCs. The present study examined effects of toluene (TOL), trichloroethylene ...

  17. PERTURBATION OF VOLTAGE-SENSITIVE CALCIUM FUNCTION IN PHEOCHROMOCYTOMA CELLS BY VOLATILE ORGANIC SOLVENTS.

    Science.gov (United States)

    Volatile organic solvents such as toluene (TOL) and trichloroethylene perturb nervous system function and share characteristic effects with other central nervous system depressants such as anesthetic gasses, ethanol, benzodiazepines and barbiturates. Recently, mechanistic studies...

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

    Science.gov (United States)

    Hatsuda, Yasuyuki

    2015-11-01

    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.

  19. Density functional resonance theory: complex density functions, convergence, orbital energies, and functionals.

    Science.gov (United States)

    Whitenack, Daniel L; Wasserman, Adam

    2012-04-28

    Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's threshold energy, and the function's local oscillatory behavior is connected with preferential directions of electron decay. Practical considerations for implementation of the theory are addressed including sensitivity to the complex-scaling parameter, θ. In Kohn-Sham DFRT, it is shown that almost all θ-dependence in the calculated energies and lifetimes can be extinguished via use of a proper basis set or fine grid. The highest occupied Kohn-Sham orbital energy and lifetime are related to physical affinity and width, and the threshold energy of the Kohn-Sham system is shown to be equal to the threshold energy of the interacting system shifted by a well-defined functional. Finally, various complex-scaling conditions are derived which relate the functionals of ground-state DFT to those of DFRT via proper scaling factors and a non-Hermitian coupling-constant system.

  20. Functional responses modified by predator density

    NARCIS (Netherlands)

    Kratina, P.; Vos, M.; Bateman, A.W.; Anholt, B.R.

    2009-01-01

    Realistic functional responses are required for accurate model predictions at the community level. However, controversy remains regarding which types of dependencies need to be included in functional response models. Several studies have shown an effect of very high predator densities on per capita

  1. Particle conservation in dynamical density functional theory.

    Science.gov (United States)

    de Las Heras, Daniel; Brader, Joseph M; Fortini, Andrea; Schmidt, Matthias

    2016-06-22

    We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand canonical initial conditions. We obtain the canonical free energy functional, which yields the adiabatic interparticle forces of overdamped Brownian motion. Using an exact and one of the most advanced approximate hard core free energy functionals, we obtain excellent agreement with simulations. The theory applies to finite systems in and out of equilibrium.

  2. 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...

  3. Integer Discontinuity of Density Functional Theory

    CERN Document Server

    Mosquera, Martin A

    2014-01-01

    Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe molecular dissociation correctly. Moreover, standard approximations to the exchange-correlation energy also fail to yield the correct linear dependence of the ground-state energy on the number of electrons when this is a non-integer number obtained from the grand canonical ensemble statistics. We present a formal framework to restore the integer discontinuity of any density functional approximation. Our formalism derives from a formula for the exact energy functional and a new constrained search functional that recovers the linear dependence of the energy on the number of electrons.

  4. Density functional theory and multiscale materials modeling

    Indian Academy of Sciences (India)

    Swapan K Ghosh

    2003-01-01

    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. In the intermediate mesoscopic length scale, an appropriate picture of the equilibrium and dynamical processes has been obtained through the single particle number density of the constituent atoms or molecules. A wide class of problems involving nanomaterials, interfacial science and soft condensed matter has been addressed using the density based theoretical formalism as well as atomistic simulation in this regime. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related density functions has been found to be quite appropriate. A unique single unified theoretical framework that emerges through the density concept at these diverse length scales and is applicable to both quantum and classical systems is the so called density functional theory (DFT) which essentially provides a vehicle to project the many-particle picture to a single particle one. Thus, the central equation for quantum DFT is a one-particle Schrödinger-like Kohn–Sham equation, while the same for classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential. Selected illustrative applications of quantum DFT to microscopic modeling of intermolecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are presented.

  5. Non-perturbative renormalization of quark mass in Nf=2+1 QCD with the Schroedinger functional scheme

    CERN Document Server

    Taniguchi, Yusuke

    2010-01-01

    We present an evaluation of the quark mass renormalization factor for Nf=2+1 QCD. The Schroedinger functional scheme is employed as the intermediate scheme to carry out non-perturbative running from the low energy to deep in the high energy perturbative region. The regularization independent step scaling function of the quark mass is obtained in the continuum limit. Renormalization factors for the pseudo scalar density and the axial vector current are also evaluated for the same action and the bare couplings as two recent large scale Nf=2+1 simulations; previous work of the CP-PACS/JLQCD collaboration, which covered the up-down quark mass range heavier than m_pi=500 MeV and that of PACS-CS collaboration on the physical point using the reweighting technique.

  6. Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO

    Science.gov (United States)

    Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

    2013-08-01

    In a previous publication [Betzinger, Friedrich, Görling, and Blügel, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.245124 85, 245124 (2012)] we presented a technique to compute accurate all-electron response functions, e.g., the density response function, within the full-potential linearized augmented-plane-wave (FLAPW) method. Response contributions that are not captured (completely) within the finite Hilbert space spanned by the LAPW basis are taken into account by an incomplete-basis-set correction (IBC). The latter is based on a formal response of the basis functions themselves, which is derived by exploiting their dependence on the effective potential. Its construction requires the solution of radial differential equations, having the form of Sternheimer equations, by numerical integration. The approach includes a formally exact treatment of the response contribution from the core states. While we restricted the formalism to spherical perturbations in the previous work, we here generalize the formalism to nonspherical perturbations. The improvements are demonstrated with exact-exchange optimized-effective-potential (EXX-OEP) calculations of antiferromagnetic NiO. It is shown that with the generalized IBC a basis-set convergence is realized that is as fast as in density-functional theory calculations using standard local or semilocal functionals. The EXX-OEP band gap, magnetic moment, and spectral function of NiO are in substantially better agreement with experiment than results obtained from calculations with local and semilocal functionals.

  7. Noncovalent Interactions in Density-Functional Theory

    CERN Document Server

    DiLabio, Gino A

    2014-01-01

    Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an essential component in noncovalent binding interactions. In the last decade, great progress has been made in the development of accurate and computationally-efficient methods to describe noncovalently bound systems within the framework of density-functional theory. In this review, we give an account of the field from a chemical and didactic perspective, describing different approaches to the calculation of dispersion energies and comparing their accuracy, complexity, popularity, and general availability. This review should be useful to the newcomer who wants to learn more about noncovalent interactions and the different methods available at present to describe them using density-functional theory.

  8. Density Functionals with Broad Applicability in Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yan; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccurate for interactions dominated by mediumrange correlation energy, such as van der Waals attraction, aromatic-aromatic stacking, and alkane isomerization energies. We have developed a variety of databases for testing and designing new density functionals. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid) functionals, Hartree-Fock exchange. We have developed four new functionals that overcome the above-mentioned difficulties: (a) M06, a hybrid meta functional, is a functional with good accuracy “across-theboard” for transition metals, main group thermochemistry, medium-range correlation energy, and barrier heights; (b) M06- 2X, another hybrid meta functional, is not good for transition metals but has excellent performance for main group chemistry, predicts accurate valence and Rydberg electronic excitation energies, and is an excellent functional for aromatic-aromatic stacking interactions; (c) M06-L is not as accurate as M06 for barrier heights but is the most accurate

  9. A model for the postcollapse equilibrium of cosmological structure truncated isothermal spheres from top-hat density perturbations

    CERN Document Server

    Shapiro, P R; Raga, A C; Shapiro, Paul R.; Iliev, Ilian; Raga, Alejandro C.

    1998-01-01

    The postcollapse structure of objects which form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the nonlinear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological ``top-hat'' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the postcollapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, nonsingular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singu...

  10. Holographic fluid with bulk viscosity, perturbation of pressure and energy density at finite cutoff surface in the Einstein gravity

    CERN Document Server

    Hu, Ya-Peng; Wu, Xiao-Ning

    2014-01-01

    Using the gravity/fluid correspondence in our paper, we investigate the holographic fluid at finite cutoff surface in the Einstein gravity. After constructing the first order perturbative solution of the Schwarzschild-AdS black brane solution in the Einstein gravity, we focus on the stress-energy tensor of the dual fluid with transport coefficients at the finite cutoff surface. Besides the pressure and energy density of dual fluid are obtained, the shear viscosity is also obtained. The most important results are that we find that if we adopt different conditions to fix the undetermined parameters contained in the stress-energy tensor of the dual fluid, the pressure and energy density of the dual fluid can be perturbed. Particularly, the bulk viscosity of the dual fluid can also be given in this case.

  11. Time-dependent density-functional theory for extended systems

    Energy Technology Data Exchange (ETDEWEB)

    Botti, Silvana [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Schindlmayr, Arno [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Del Sole, Rodolfo [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Reining, Lucia [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown)

    2007-03-15

    For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schroedinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schroedinger equations-the Kohn-Sham equations. The complication of the problem is hidden in the-unknown-time-dependent exchange and correlation potential that appears in the Kohn-Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe-Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.

  12. Connection formula for thermal density functional theory

    CERN Document Server

    Pribram-Jones, Aurora

    2015-01-01

    The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upwards from the system's physical temperature to infinite temperatures. Several formulas yield one component of the thermal correlation free energy in terms of another, many of which can be expressed either in terms of temperature- or coupling-constant integration. We illustrate with the uniform electron gas.

  13. Density functional calculations of nanoscale conductance

    Energy Technology Data Exchange (ETDEWEB)

    Koentopp, Max; Chang, Connie [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States); Burke, Kieron [Department of Chemistry, UC Irvine, 1102 Natural Sciences 2, Irvine, CA 92697 (United States); Car, Roberto [Department of Chemistry and Princeton Institute for the Science and Technology of Materials (PRISM), Princeton University, Princeton, NJ 08544 (United States)

    2008-02-27

    Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schroedinger equation to a master equation. (topical review)

  14. Neutral wind and density perturbations in the thermosphere created by gravity waves observed by the TIDDBIT sounder

    Science.gov (United States)

    Vadas, Sharon L.; Crowley, Geoff

    2017-06-01

    In this paper, we study the 10 traveling ionospheric disturbances (TIDs) observed at zobs˜283 km by the TIDDBIT ionospheric sounder on 30 October 2007 at 0400-0700 UT near Wallops Island, USA. These TIDs propagated northwest/northward and were previously found to be secondary gravity waves (GWs) from tropical storm Noel. An instrumented sounding rocket simultaneously measured a large neutral wind peak uH' with a similar azimuth at z ˜ 325 km. Using the measured TID amplitudes and wave vectors from the TIDDBIT system, together with ion-neutral theory, GW dissipative polarization relations and ray tracing, we determine the GW neutral horizontal wind and density perturbations as a function of altitude from 220 to 380 km. We find that there is a serious discrepancy between the GW dissipative theory and the observations unless the molecular viscosity, μ, decreases with altitude in the middle to upper thermosphere. Assuming that μ∝ρ¯q, where ρ¯ is the density, we find using GW dissipative theory that the GWs could have been observed at zobs and that one or more of the GWs could have caused the uH' wind peak at z≃325 km if q ˜ 0.67 for z≥220 km. This implies that the kinematic viscosity, ν=μ/ρ¯, increases less rapidly with altitude for z≥220 km: ν∝1/ρ¯0.33. This dependence makes sense because as ρ¯→0, the distance between molecules goes to infinity, which implies no molecular collisions and therefore no molecular viscosity μ.

  15. The thermal evolution of nuclear matter at zero temperature and definite baryon number density in chiral perturbation theory

    CERN Document Server

    Li, Xiao-ya; Wang, Bin; Sun, Win-min; Zong, Hong-shi

    2008-01-01

    The thermal properties of cold dense nuclear matter are investigated with chiral perturbation theory. The evolution curves for the baryon number density, baryon number susceptibility, pressure and the equation of state are obtained. The chiral condensate is calculated and our result shows that when the baryon chemical potential goes beyond $1150 \\mathrm{MeV}$, the absolute value of the quark condensate decreases rapidly, which indicates a tendency of chiral restoration.

  16. Density perturbations in f (R ,ϕ ) gravity with an application to the varying-power-law model

    Science.gov (United States)

    Hammad, Fayçal

    2017-09-01

    Density perturbations in the cosmic microwave background within general f (R ,ϕ ) models of gravity are investigated. The general dynamical equations for the tensor and scalar modes in any f (R ,ϕ )-gravity model are derived. An application of the equations to the varying-power-law modified gravity toy model is then made. Formulas and numerical values for the tensor-to-scalar ratio, the scalar tilt, and the tensor tilt are all obtained within this specific model. While the model cannot provide a theoretical reason for the value of the energy scale at which inflation should occur, it is found, based on the latest observations of the density perturbations in the sky, that the model requires inflation to occur at an energy scale less than the grand unified theory scale, namely, ˜1014 GeV . The different energy intervals examined here show that the density perturbations recently obtained from observations are recovered naturally, with very high precision, and without fine tuning the model's parameters.

  17. Applications of delta-functions perturbation to the pricing of derivative securities

    NARCIS (Netherlands)

    Decamps, M.; DeSchepper, A.; Goovaerts, M.J.

    2004-01-01

    In the recent econophysics literature, the use of functional integrals is widespread for the calculation of option prices. In this paper, we extend this approach in several directions by means of -function perturbations. First, we show that results about infinitely repulsive -function are applicable

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

    CERN Document Server

    Hatsuda, Yasuyuki

    2015-01-01

    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 as...

  19. Demand and choice probability generating functions for perturbed consumers

    DEFF Research Database (Denmark)

    Fosgerau, Mogens; McFadden, Daniel; Bierlaire, Michel

    2011-01-01

    generating function to be consistent with utility maximization. Within a budget, the convex hull of the demand correspondence is the subdifferential of the demand generating function. The additive random utility discrete choice model (ARUM) is a special case with finite budget sets where utility...

  20. Cholesky decomposed density matrices in Laplace transform Moeller-Plesset perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Clin, Lucien Cyril

    2012-06-04

    The evaluation of correlation energies in the canonical formulation of second order Moeller-Plesset Perturbation Theory (MP2) is limited to systems of about 100 atoms, due to the method's steep O(N{sup 5}) scaling. In order to extend the method's applicability to larger systems, it is therefore imperative to develop alternative formulations that allow for efficient scaling reduction. One such approach is the Laplace transform formalism introduced by Almloef and Haeser, with which MP2 can be expressed in the basis of atom-centered orbitals (AO-MP2), whose local character allows to take advantage of the short range of correlation effects. The overall scaling can thus be reduced through the application of integral pre-selection schemes to discard all numerically irrelevant contributions to the energy. This dissertation is concerned with the study of Cholesky decomposed pseudo-density (CDD) matrices within this AO-MP2 scheme. For technical reasons, namely, the AO-MP2 implementation of Doser et al. is restricted to the evaluation of the opposite spin component of MP2, and is thus bound to the empirical scaled opposite spin parametrization procedure. Applying a Cholesky decomposition to the occurring pseudo-density matrices, the same spin component required for full MP2 energies is naturally included in the resulting CDD-MP2 method, whereby the ab initio character is restored. The investigation of the CDD-approach was further motivated by the fact that the orbitals generated by the decomposition are localized (for electronically non-delocalized systems), and thus allow for the pre-selection of only numerically significant integrals. However, although it could be shown on simple systems that the method does in principle scale linearly, its application to even moderately sized systems with large basis sets is yet hampered by severe technical and numerical difficulties, which are analysed and discussed in detail. Another closely related project has been to extend

  1. Measurement of inflight shell areal density perturbations in NIF capsule implosions near peak velocity

    Science.gov (United States)

    Hammel, B. A.; Pickworth, L.; Smalyuk, V.; Macphee, A.; Scott, H. A.; Robey, H.; Barrios, M.; Regan, S. P.

    2015-11-01

    Quantitative measurements of shell-RhoR perturbations in capsules near peak implosion velocity (PV) are challenging. An external backlighter samples both sides of the shell, unless a re-entrant cone is used (potentially perturbing implosion). Emission from the hot core, after shock-stagnation and prior to PV, has been used as a self-backlighter, providing a means to sample one side of the capsule. Adding high-Z gas (~ 1% Ar) to the capsule fill in Symcaps (4He), has produced a continuum backlighter with significant increase in emission at photon energies ~ 8 keV over nominal fills. From images of the transmitted self-emission, above and below the K-edge of an internally doped Cu layer, we infer the growth at PV of imposed perturbations (100 nm amplitude, mode 40). Prepared by LLNL under Contract DE-AC52-07NA27344.

  2. Molecular Density Functional Theory of Water

    CERN Document Server

    Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel; 10.1021/jz301956b

    2013-01-01

    Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical density fields, a scalar one, the particle density, and a vectorial one, the multipolar polarization density. Its implementation requires as input the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the k-dependent longitudinal and transverse dielectric constants. It has to be complemented by a solute-solvent three-body term that reinforces tetrahedral order at short range. The approach is shown to provide the correct three-dimensional microscopic solvation profile around various molecular solutes, possibly possessing H-bonding sites, at a computer cost two-three orders of magnitude lower tha...

  3. Density functional theory studies of etoricoxib

    Science.gov (United States)

    Sachdeva, Ritika; Kaur, Prabhjot; Singh, V. P.; Saini, G. S. S.

    2016-05-01

    Etoricoxib is a COX-2 selective inhibitor drug with molecular formula C18H15ClN2O2S. It is primarily used for the treatment of arthritis(rheumatoid, psoriatic, osteoarthritis), ankylosing spondylitis, gout and chronic low back pain. Theoretical studies of the molecule including geometry optimization and vibrational frequency calculations were carried out with the help of density functional theory calculations using 6-311++ g (d, p) basis set and B3LYP functional.

  4. Asymptotics of a singularly perturbed GUE partition function

    CERN Document Server

    Mezzadri, F

    2010-01-01

    We study the double scaling asymptotic limit for large matrix dimension N of the partition function of the unitary ensemble with weight exp(-z^2/2x^2 + t/x - x^2/2). We derive the asymptotics of the partition function when z and t are of O(N^(-1/2)). Our results are obtained using the Deift-Zhou steepest descent method and are expressed in terms of a solution of a fourth order nonlinear differential equation. We also compute the asymptotic limit of such a solution when zN^(1/2) -> 0. The behavior of this solution, together with fact that the partition function is an odd function in the variable t, allows us to reduce such a fourth order differential equation into a second order nonlinear ODE.

  5. Density Functional Simulation of a Breaking Nanowire

    DEFF Research Database (Denmark)

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

    1999-01-01

    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...

  6. Density functional and neural network analysis

    DEFF Research Database (Denmark)

    Jalkanen, K. J.; 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...

  7. Density functional theory with quantum nuclei

    CERN Document Server

    Requist, Ryan

    2016-01-01

    It is proved that the ground state energy of an electron-nuclear system is a variational functional of the conditional electronic density n_R(r), the nuclear wavefunction \\chi(R) and the quantum geometric tensor of the conditional electronic wavefunction $T_{\\mu\

  8. Current Developments in Nuclear Density Functional Methods

    CERN Document Server

    Dobaczewski, J

    2010-01-01

    Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At present, the DFT strategy is also intensely studied and applied in the area of nuclear structure. The nuclear DFT, a natural extension of the self-consistent mean-field theory, is a tool of choice for computations of ground-state properties and low-lying excitations of medium-mass and heavy nuclei. Over the past thirty-odd years, a lot of experience was accumulated in implementing, adjusting, and using the density-functional methods in nuclei. This research direction is still extremely actively pursued. In particular, current developments concentrate on (i) attempts to improve the performance and precision delivered by the nuclear density-functional methods, (ii) derivations of density functionals from first principles rooted in the low-energy chromodynamics and effective th...

  9. Density functional theory: Fixing Jacob's ladder

    Science.gov (United States)

    Car, Roberto

    2016-09-01

    Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.

  10. Second-order Green's function perturbation theory for periodic systems

    CERN Document Server

    Rusakov, Alexander A

    2015-01-01

    Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green's function method (GF2), where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in $\\mathbf{k}$-space are the key components of a computationally feasible algorithm. We apply this technique to the 1D hydrogen lattice - a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mot...

  11. Phytochemicals Perturb Membranes and Promiscuously Alter Protein Function

    NARCIS (Netherlands)

    Ingólfsson, Helgi I; Thakur, Pratima; Herold, Karl F; Hobart, E Ashley; Ramsey, Nicole B; Periole, Xavier; de Jong, Djurre H; Zwama, Martijn; Yilmaz, Duygu; Hall, Katherine; Maretzky, Thorsten; Hemmings, Hugh C; Blobel, Carl; Marrink, Siewert J; Kocer, Armagan; Sack, Jon T; Andersen, Olaf S

    A wide variety of phytochemicals are consumed for their perceived health benefits. Many of these phytochemicals have been found to alter numerous cell functions, but the mechanisms underlying their biological activity tend to be poorly understood. Phenolic phytochemicals are particularly promiscuous

  12. Phytochemicals Perturb Membranes and Promiscuously Alter Protein Function

    NARCIS (Netherlands)

    Ingólfsson, Helgi I; Thakur, Pratima; Herold, Karl F; Hobart, E Ashley; Ramsey, Nicole B; Periole, Xavier; de Jong, Djurre H; Zwama, Martijn; Yilmaz, Duygu; Hall, Katherine; Maretzky, Thorsten; Hemmings, Hugh C; Blobel, Carl; Marrink, Siewert J; Kocer, Armagan; Sack, Jon T; Andersen, Olaf S

    2014-01-01

    A wide variety of phytochemicals are consumed for their perceived health benefits. Many of these phytochemicals have been found to alter numerous cell functions, but the mechanisms underlying their biological activity tend to be poorly understood. Phenolic phytochemicals are particularly promiscuous

  13. Spin in Density-Functional Theory

    CERN Document Server

    Jacob, Christoph R; 10.1002/qua.24309

    2012-01-01

    The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its application as a predictive theory. Here, we review the foundations of DFT applied to open-shell systems, both within the nonrelativistic and the relativistic framework. In particular, we provide an in-depth discussion of the exact theory, with a focus on the role of the spin density and possibilities for targeting specific spin states. It turns out that different options exist for setting up Kohn-Sham DFT schemes for open-shell systems, which imply different definitions of the exchange-correlation energy functional and lead to different exact conditions on this functional. Finally, we suggest some possible directions for future developments.

  14. Wave function perturbations propagation in multi-particle systems, Einstein-Podolsky-Rosen (EPR) paradox and entanglement

    CERN Document Server

    Shnaid, Isaac

    2013-01-01

    If a one-particle or multi-particle non-relativistic quantum system is initially in a stationary state, and its wave function field is locally perturbed, then according to classical Schr\\"odinger equation, the perturbation instantaneously affects all infinite region because, according to the equation, speed of the wave function perturbations propagation is infinite. This feature strongly influences all theoretical predictions for time evolution of the system and contradicts the natural limitation of the perturbations propagation speed by speed of light. We develop finite propagation speed concept for multi-particle non-relativistic quantum systems. It consists of (a) eikonal type equation for the wave function perturbation traveltime describing finite speed perturbation waves in hyperspace including coordinates of all paricles in the system; (b) modified multi-particle Schr\\"odinger equation with finite speed of the wave function perturbations propagation; and (c) hypothesis that speed of the wave function pe...

  15. Mean Spherical Approximation-Based Partitioned Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    ZHOU Shi-Qi

    2003-01-01

    Previous literature claims that the density functional theory for non-uniform non-hard sphere interaction potential fluid can be improved on by treating the tail part by the third order functional perturbation expansion approximation (FPEA) with the symmetrical and intuitive consideration-based simple function C0(3)(r1, r2, r3) =ζ∫ dr4a(r4 - r1)a(r4 - r2)a(r4 - r3) as the uniform third order direct correlation function (DCF) for the tail part,here kernel function a(r) = (6/πσ3)Heaviside(σ/2 - r). The present contribution concludes that for the mean spherical approximation-based second order DCF, the terms higher than second order in the FPEA of the tail part of the non-uniform first order DCF are exactly zero. The reason for the partial success of the previous a kernel function-based third order FPEA for the tail part is due to the adjustable parameter ζ and the short range of the a kernel function.Improvement over the previous theories is proposed and tested.

  16. Mean Spherical Approximation-Based Partitioned Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    ZHOUShi-Qi

    2003-01-01

    Previous literature claims that the density functional theory for non-uniform non-hard sphere interaction potential fluid can be improved on by treating the tail part by the third order functional perturbation expansion approximation (FPEA) with the symmetrical and intuitive consideration-based simple function C0(3)(r1, r2, r3) =(∫dr4a(r4-r1)a(r4-r2)a(r4-r3) as the uniform third order direct correlation function (DCF) for the tail part,here kernel function a(r) = (6/πσ3)Heaviside(σ/2 - r). The present contribution concludes that for the mean spherical approximation-based second order DCF, the terms higher than second order in the FPEA of the tail part of the non-uniform first order DCF are exactly zero. The reason for the partial success of the previous a kernel function-based third order FPEA for the tail part is due to the adjustable parameter ξ and the short range of the a kernel function.Improvement over the previous theories is proposed and tested.

  17. Charge transfer in time-dependent density functional theory

    Science.gov (United States)

    Maitra, Neepa T.

    2017-10-01

    Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations must be made for the exchange-correlation functional in this theory, and the standard functional approximations perform poorly for excitations which have a long-range charge-transfer component. Intense progress has been made in developing more sophisticated functionals for this problem, which we review. We point out an essential difference between the properties of the exchange-correlation kernel needed for an accurate description of charge-transfer between open-shell fragments and between closed-shell fragments. We then turn to charge-transfer dynamics, which, in contrast to the excitation problem, is a highly non-equilibrium, non-perturbative, process involving a transfer of one full electron in space. This turns out to be a much more challenging problem for TDDFT functionals. We describe dynamical step and peak features in the exact functional evolving over time, that are missing in the functionals currently used. The latter underestimate the amount of charge transferred and manifest a spurious shift in the charge transfer resonance position. We discuss some explicit examples.

  18. Visualizing density perturbations in the capsule shell in NIF implosions near peak velocity

    Science.gov (United States)

    Pickworth, L. A.; Hammel, B. A.; Smalyuk, V. A.; Macphee, A.; Scott, H. A.; Robey, H. F.; Field, J.; Barrios, M.; Regan, S. P.

    2016-10-01

    Engineering features on the capsule (surface roughness, support structures, etc.) can introduce outer surface perturbations that are ultimately detrimental to the performance of the capsule. Recent experiments have assessed minimal support structures and alternate pulse shapes using a re-entrant cone and back lighter that is perturbing to the implosion below radii of 500 μ m. Emission from the hot core, after shock-stagnation and prior to peak velocity (PV), has been used as a self-backlighter, providing a means to sample one side of the capsule at smaller radii. Adding high-Z gas ( 1 % Ar) to the capsule fill in Symcaps (4He), has produced a continuum backlighter with significant increase in emission at hv 8 keV over nominal fills. High-resolution imaging diagnostics with photon energy selectivity form 2D images of the transmitted self-emission, above and below the K-edge of an internally doped Cu layer. We can infer from these images the growth at PV of outer surface perturbations. Prepared by LLNL under Contract DE-AC52-07NA27344. LLNL-ABS-697620.

  19. Density functional theory on phase space

    CERN Document Server

    Blanchard, Philippe; Várilly, Joseph C

    2010-01-01

    Forty-five years after the point de d\\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the "divine" energy functional in terms of the electron density [2] still eludes us --and possibly will do so forever [3]. In what follows we examine a formulation in the same spirit with phase-space variables. The validity of Hohenberg-Kohn-Levy-type theorems on phase space is recalled. We study the representability problem for reduced Wigner functions, and proceed to analyze properties of the new functional. Along the way, new results on states in the phase-space formalism of quantum mechanics are established. Natural Wigner orbital theory is developed in depth, with the final aim of constructing accurate correlation-exchange functionals on phase space. A new proof of the overbinding property of the Mueller functional is given. This exact theory supplies its home at long last to that illustrious ancestor, the T...

  20. Study of spontaneous fission lifetimes using nuclear density functional theory

    Directory of Open Access Journals (Sweden)

    Sadhukhan Jhilam

    2013-12-01

    Full Text Available The spontaneous fission lifetimes have been studied microscopically by minimizing the collective action integral in a two-dimensional collective space of quadrupole moments (Q20, Q22 representing elongation and triaxiality. The microscopic collective potential and inertia tensor are obtained by solving the self-consistent Hartree-Fock-Bogoliubov (HFB equations with the Skyrme energy density functional and mixed pairing interaction. The mass tensor is computed within the perturbative Adiabatic Time-Dependent HFB (ATDHFB approach in the cranking approximation. The dynamic fission trajectories have been obtained by minimizing the collective action using two different numerical techniques. The values of spontaneous fission lifetimes obtained in this way are compared with the static results.

  1. Pressure Correction in Density Functional Theory Calculations

    CERN Document Server

    Lee, S H

    2008-01-01

    First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies between experiments and theoretical predictions. In this work, by using periclase MgO as a prototype system we examine the discrepancies in pressure and Kohn-Sham energy that are due to the choice of the exchange-correlation functional. For instance, we choose local density approximation and generalized gradient approximation. We perform extensive first-principles calculations at various temperatures and volumes and find that the exchange-correlation-based discrepancies in Kohn-Sham energy and pressure should be independent of temperature. This implies that the physical quantities, such as the equation of states, heat capacity, and the Gr\\"{u}neisen parameter, estimat...

  2. 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...

  3. Teaching Density Functional Theory Through Experiential Learning

    Science.gov (United States)

    Narasimhan, Shobhana

    2015-09-01

    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.

  4. Influence of Critical Current Density on Guidance Force Decay of HTS Bulk Exposed to AC Magnetic Field Perturbation in a Maglev Vehicle System

    Science.gov (United States)

    Longcai, Zhang; Jianguo, Kong

    2012-07-01

    Superconducting maglev vehicle is one of the most promising applications of HTS bulks. In such a system, the HTS bulks are always exposed to AC external magnetic field, which is generated by the inhomogeneous surface magnetic field of the NdFeB guideway. In our previous work, we studied the guidance force decay of the YBCO bulk over the NdFdB guideway used in the High-temperature superconducting maglev vehicle system with the application of the AC external magnetic field, and calculated the guidance force decay as a function of time based on an analytic model. In this paper, we investigated the influence of the critical current density on the guidance force decay of HTS bulk exposed to AC field perturbation in the maglev vehicle system and try to adopt a method to suppress the decay. From the results, it was found that the guidance force decay rate was higher for the bulk with lower critical current density. Therefore, we could suppress the guidance force decay of HTS bulk exposed to AC external magnetic field perturbation in the maglev vehicle system by improving critical current density of the bulk.

  5. Factorization and infrared properties of non-perturbative contributions to DIS structure functions

    Energy Technology Data Exchange (ETDEWEB)

    Ermolaev, B.I. [Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Greco, M. [University Roma Tre, Department of Physics (Italy); INFN, Rome (Italy); Troyan, S.I. [St. Petersburg Institute of Nuclear Physics, Gatchina (Russian Federation)

    2011-09-15

    In this paper we present a new derivation of QCD factorization. We deduce the k{sub T} and collinear factorizations for the DIS structure functions by consecutive reductions of a more general theoretical construction. We begin by studying the amplitude of forward Compton scattering off a hadron target, representing this amplitude as a set of convolutions of two blobs connected by the simplest, two-parton intermediate states. Each blob in the convolutions can contain both the perturbative and non-perturbative contributions. We formulate conditions for separating the perturbative and non-perturbative contributions and attributing them to the different blobs. After that the convolutions correspond to QCD factorization. Then we reduce this totally unintegrated (basic) factorization first to k{sub T} -factorization and finally to collinear factorization. In order to yield a finite expression for the Compton amplitude, the integration over the loop momentum in the basic factorization must be free of both ultraviolet and infrared singularities. This obvious mathematical requirement leads to theoretical restrictions on the non-perturbative contributions (parton distributions) to the Compton amplitude and the DIS structure functions related to the Compton amplitude through the Optical Theorem. In particular, our analysis excludes the use of the singular factors x{sup -a} (with a >0) in the fits for the quark and gluon distributions because such factors contradict the integrability of the basic convolutions for the Compton amplitude. This restriction is valid for all DIS structure functions in the framework of both k{sub T} -factorization and collinear factorization if we attribute the perturbative contributions only to the upper blob. The restrictions on the non-perturbative contributions obtained in the present paper can easily be extended to other QCD processes where the factorization is exploited. (orig.)

  6. Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

    Science.gov (United States)

    Pribram-Jones, Aurora

    Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the

  7. Distribution function approach to redshift space distortions. Part V: perturbation theory applied to dark matter halos

    CERN Document Server

    Vlah, Zvonimir; Okumura, Teppei; Desjacques, Vincent

    2013-01-01

    Numerical simulations show that redshift space distortions (RSD) introduce strong scale dependence in the power spectra of halos, with ten percent deviations relative to linear theory predictions even on relatively large scales (k<0.1h/Mpc) and even in the absence of satellites (which induce Fingers-of-God, FoG, effects). If unmodeled these effects prevent one from extracting cosmological information from RSD surveys. In this paper we use perturbation theory (PT) and halo biasing model and apply it to the distribution function approach to RSD, in which RSD is decomposed into several correlators of density weighted velocity moments. We model each of these correlators using PT and compare the results to simulations over a wide range of halo masses and redshifts. We find that with an introduction of a physically motivated halo biasing, and using dark matter power spectra from simulations, we can reproduce the simulation results at a percent level on scales up to k~0.15h/Mpc at z=0, without the need to have fr...

  8. Difference equation for tracking perturbations in systems of Boolean nested canalyzing functions.

    Science.gov (United States)

    Dimitrova, Elena S; Yordanov, Oleg I; Matache, Mihaela T

    2015-06-01

    This paper studies the spread of perturbations through networks composed of Boolean functions with special canalyzing properties. Canalyzing functions have the property that at least for one value of one of the inputs the output is fixed, irrespective of the values of the other inputs. In this paper the focus is on partially nested canalyzing functions, in which multiple, but not all inputs have this property in a cascading fashion. They naturally describe many relationships in real networks. For example, in a gene regulatory network, the statement "if gene A is expressed, then gene B is not expressed regardless of the states of other genes" implies that A is canalyzing. On the other hand, the additional statement "if gene A is not expressed, and gene C is expressed, then gene B is automatically expressed; otherwise gene B's state is determined by some other type of rule" implies that gene B is expressed by a partially nested canalyzing function with more than two variables, but with two canalyzing variables. In this paper a difference equation model of the probability that a network node's value is affected by an initial perturbation over time is developed, analyzed, and validated numerically. It is shown that the effect of a perturbation decreases towards zero over time if the Boolean functions are canalyzing in sufficiently many variables. The maximum dynamical impact of a perturbation is shown to be comparable to the average impact for a wide range of values of the average sensitivity of the network. Percolation limits are also explored; these are parameter values which generate a transition of the expected perturbation effect to zero as other parameters are varied, so that the initial perturbation does not scale up with the parameters once the percolation limits are reached.

  9. Non-perturbative renormalization of quark mass in Nf=2+1 QCD with the Schroedinger functional scheme

    CERN Document Server

    Aoki, S; Ishizuka, N; Izubuchi, T; Kanaya, K; Kuramashi, Y; Murano, K; Namekawa, Y; Okawa, M; Taniguchi, Y; Ukawa, A; Ukita, N; Yoshié, T

    2010-01-01

    We present an evaluation of the quark mass renormalization factor for Nf=2+1 QCD. The Schroedinger functional scheme is employed as the intermediate scheme to carry out non-perturbative running from the low energy region, where renormalization of bare mass is performed on the lattice, to deep in the high energy perturbative region, where the conversion to the renormalization group invariant mass or the MS-bar scheme is safely carried out. For numerical simulations we adopted the Iwasaki gauge action and non-perturbatively improved Wilson fermion action with the clover term. Seven renormalization scales are used to cover from low to high energy regions and three lattice spacings to take the continuum limit at each scale. The regularization independent step scaling function of the quark mass for the Nf=2+1 QCD is obtained in the continuum limit. Renormalization factors for the pseudo scalar density and the axial vector current are also evaluated for the same action and the bare couplings as two recent large sca...

  10. 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.

  11. Superconductivity from perturbative one-gluon exchange in high density quark matter

    CERN Document Server

    Schäfer, T; Schaefer, Thomas; Wilczek, Frank

    1999-01-01

    We study color superconductivity in QCD at asymptotically large chemical potential. In this limit, pairing is dominated by perturbative one-gluon exchange. We derive the Eliashberg equation for the pairing gap and solve this equation numerically. Taking into account both magnetic and electric gluon exchanges, we find $\\Delta\\sim g^{-5}\\exp(-c/g)$ with $c=3\\pi^2/\\sqrt{2}$, verifying a recent result by Son. For chemical potentials that are of physical interest, $\\mu< 1$ GeV, the calculation ceases to be reliable quantitatively, but our results suggest that the gap can be as large as 100 MeV.

  12. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

    Science.gov (United States)

    Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

    2015-11-05

    Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

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

    Science.gov (United States)

    Umezawa, Naoto

    2017-09-01

    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, HTC, is introduced by a similarity transformation of a many-body Hamiltonian, H , with respect to a complex function F: HTC=1/F H F . It is proved that an expectation value of HTC for a normalized single Slater determinant, Dn, corresponds to the total energy: E [n ] = ⟨Ψn|H |Ψn ⟩ /⟨Ψn|Ψn ⟩ = ⟨Dn|HTC|Dn ⟩ under the two assumptions: (1) The electron density n (r ) associated with a trial wave function Ψn = DnF is v -representable and (2) Ψn and Dn give rise to the same electron density n (r ). 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.

  14. Perturbative analysis of the Neuberger-Dirac operator in the Schroedinger functional

    CERN Document Server

    Takeda, S

    2008-01-01

    I examine some properties of the overlap operator in the Schroedinger functional formulated by Luescher at perturbative level. By investigating spectra of the free operator and one-loop coefficient of the Schroedinger functional coupling, I confirm the universality at tree and one-loop level. Furthermore, I address cutoff effects of the step scaling function and it turns out that the lattice artifacts for the overlap operator are comparable with those of the clover actions.

  15. 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...

  16. Perturbation Series in Light-Cone Diagrams of Green Function of String Field

    CERN Document Server

    Li, Am-Gil; Li, Chol-Man; Im, Song-Jin

    2016-01-01

    In this paper, we proved the correspondence between Feynman diagrams in space-time and light-cone diagrams in world-sheet by using only path integral representation on free Green function in the first quantization theory. We also obtained general representation on perturbation series of light-cone diagrams describing split and join of strings.

  17. Robustly stabilizing controllers with respect to left coprime factor perturbations for irrational transfer functions.

    NARCIS (Netherlands)

    Curtain, RF

    2004-01-01

    We solve the problem of robust stabilization with respect to left coprime factor perturbations for a class of irrational transfer functions with a state space realization. We obtain a parameterization of the robustly stabilizing controllers in terms of the generating operators and an arbitrary

  18. 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.)

  19. Density Functional Approach Based on Numerically Obtained Bridge Functional

    Institute of Scientific and Technical Information of China (English)

    ZHOUShi-Qi

    2002-01-01

    The ornstein-zenike equation is solved with the Rogers-Young approximation for bulk hard sphere fluid and Lennard-Jones fluid for several state points.Then the resulted bulk fluid radial distribution function combined with the test particle method is employed to determine numerically the function relationship of bridge functional as a function of indirect correlation function.It is found that all of the calculated points from different phase space state points for a same type of fluid collapse onto a same smooth curve.Then the numerically obtained curve is used to substitute the analytic expression of the bridge functional as a function of indirect correlation function required in the methodology [J.Chem.Phys,112(2000)8079] to determine the density distribution of non-uniform hard sphere fluid and Lennard-Jones fluid.The good agreement of theoretical predictions with the computer simulation data is obtained.The present numerical procedure incroporates the knowledge of bulk fluid radial distribution function into the constructing of the density functional approximation and makes the original methodology more accurate and more filexible for various interaction potential fluid.

  20. Gold-plated moments of nucleon structure functions in baryon chiral perturbation theory

    CERN Document Server

    Lensky, Vadim; Pascalutsa, Vladimir

    2014-01-01

    We obtain leading- and next-to-leading order predictions of chiral perturbation theory for several prominent moments of nucleon structure functions. These free-parameter free results turn out to be in overall agreement with the available empirical information on all of the considered moments, in the region of low-momentum transfer ($Q^2 < 0.3$ GeV$^2$). Especially surprising is the situation for the $\\delta_{LT}$ moment, which thus far was not reproducible for proton and neutron simultaneously in chiral perturbation theory. This problem, known as the "$\\delta_{LT}$ puzzle," is not seen in the present calculation.

  1. Perturbative $O(\\alpha_s)$ corrections to the correlation functions of light tetraquark currents

    CERN Document Server

    Groote, S; Niinepuu, D

    2014-01-01

    We calculate the next-to-leading order QCD corrections to the perturbative term in the operator product expansion of the spectral functions of light tetraquark currents. By using also configuration space methods we keep the momentum space four-loop calculation to a manageable level. We find that the next-to-leading order corrections to the perturbative term are large and can amount to $O(100\\%)$. The corrections to the corresponding Borel sum rules, however, are small since the nonperturbative condensate contributions dominate the Borel sum rules.

  2. Astrophysical implications of the neutrino rest mass. II. The density-perturbation spectrum and small-scale fluctuations in the microwave background

    Energy Technology Data Exchange (ETDEWEB)

    Doroshkevich, A.G.; Zel' dovich, Y.B.; Syunyaev, R.A.; Khlopov, M.Y.

    1980-07-01

    If the neutrino has a rest mass, a scale comparable with the distance between clusters of galaxies would have been singled out in the universe. The amplitude of neutrino density perturbations on smaller scales should diminish in proportion to a high power of the perturbation wavelength. The evolution of adiabatic and entropic (isothermal) density perturbations is considered, and it is shown that the existence of a neutrino rest mass would imply smaller fine-scale fluctuations in the microwave background radiation than models in which m/sub ..nu../=0.

  3. Insight and progress in density functional theory

    Science.gov (United States)

    Yang, Weitao; Mori-Sanchez, Paula; Cohen, Aron J.

    2012-12-01

    Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, there are spectacular failures for many predicted properties. The errors include underestimation of the barriers of chemical reactions, the band gaps of materials, the energies of dissociating molecular ions and charge transfer excitation energies. Typical DFT calculations also fail to describe degenerate or near degenerate systems, as arise in the breaking of chemical bonds, and strongly correlated materials. These errors can all be characterized and understood through the perspective of fractional charges and fractional spins introduced recently.

  4. Density functional and neural network analysis

    DEFF Research Database (Denmark)

    Jalkanen, K. J.; 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...... dichroism (VCD) intensities. The large changes due to hydration on the structures, relative stability of conformers, and in the VA and VCD spectra observed experimentally are reproduced by the DFT calculations. Furthermore a neural network was constructed for reproducing the inverse scattering data (infer...

  5. 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.

  6. Beyond the local density approximation : improving density functional theory for high energy density physics applications.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Ann Elisabet; Modine, Normand Arthur; Desjarlais, Michael Paul; Muller, Richard Partain; Sears, Mark P.; Wright, Alan Francis

    2006-11-01

    A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

  7. Density Functional Approach Based on Numerically Obtained Bridge Functional

    Institute of Scientific and Technical Information of China (English)

    ZHOU Shi-Qi

    2002-01-01

    The Ornstein Zernike equation is solved with the Rogers Young approximation for bulk hard sphere fluidand Lennard-Jones fluid for several state points. Then the resulted bulk fluid radial distribution function combinedwith the test particle method is employed to determine numerically the function relationship of bridge functional as afunction of indirect correlation function. It is found that all of the calculated points from different phase space statepoints for a same type of fluid collapse onto a same smooth curve. Then the numerically obtained curve is used tosubstitute the analytic expression of the bridge functional as a function of indirect correlation function required in themethodology [J. Chem. Phys. 112 (2000) 8079] to deterrnine the density distribution of non-uniform hard spherefluid and Lennard Jones fluid. The good agreement of theoretical predictions with the computer simulation data isobtained. The present numerical procedure incorporates the knowledge of bulk fluid radial distribution function intothe constructing of the density functional approximation and makes the original methodology more accurate and moreflexible for various interaction potential fluid.

  8. High Density of Aligned Nanowire Treated with Polydopamine for Efficient Gene Silencing by siRNA According to Cell Membrane Perturbation.

    Science.gov (United States)

    Nair, Baiju G; Hagiwara, Kyoji; Ueda, Motoki; Yu, Hsiao-Hua; Tseng, Hsian-Rong; Ito, Yoshihiro

    2016-07-27

    High aspect ratio nanomaterials, such as vertically aligned silicon nanowire (SiNW) substrates, are three-dimensional topological features for cell manipulations. A high density of SiNWs significantly affects not only cell adhesion and proliferation but also the delivery of biomolecules to cells. Here, we used polydopamine (PD) that simply formed a thin coating on various material surfaces by the action of dopamine as a bioinspired approach. The PD coating not only enhanced cell adhesion, spreading, and growth but also anchored more siRNA by adsorption and provided more surface concentration for substrate-mediated delivery. By comparing plain and SiNW surfaces with the same amount of loaded siRNA, we quantitatively found that PD coating efficiently anchored siRNA on the surface, which knocked down the expression of a specific gene by RNA interference. It was also found that the interaction of SiNWs with the cell membrane perturbed the lateral diffusion of lipids in the membrane by fluorescence recovery after photobleaching. The perturbation was considered to induce the effective delivery of siRNA into cells and allow the cells to carry out their biological functions. These results suggest promising applications of PD-coated, high-density SiNWs as simple, fast, and versatile platforms for transmembrane delivery of biomolecules.

  9. Monte Carlo computation of the spectral density function in the interacting scalar field theory

    Science.gov (United States)

    Abbasi, Navid; Davody, Ali

    2015-12-01

    We study the ϕ4 field theory in d = 4. Using bold diagrammatic Monte Carlo method, we solve the Schwinger-Dyson equations and find the spectral density function of the theory beyond the weak coupling regime. We then compare our result with the one obtained from the perturbation theory. At the end, we utilize our Monte Carlo result to find the vertex function as the basis for the computation of the physical scattering amplitudes.

  10. Range-separated double-hybrid density-functional theory applied to periodic systems

    OpenAIRE

    Sansone, Giuseppe; Civalleri, Bartolomeo; Usvyat, Denis; Toulouse, Julien; Sharkas, Kamal; Maschio, Lorenzo

    2015-01-01

    International audience; Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, m...

  11. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

    Science.gov (United States)

    Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

    2016-07-12

    A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

  12. Interpretation of van der Waal density functionals

    CERN Document Server

    Hyldgaard, Per; Schröder, Elsebeth

    2014-01-01

    The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method [Phys. Rev. B 82, 081101(2010)]. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the vdW-DF description and analyze the vdW-DF formulation of nonlocal correlation.

  13. Current Density-Functional Theory using meta-Generalized Gradient Exchange--Correlation Functionals

    CERN Document Server

    Furness, James W; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-01-01

    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 non-perturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 a.u. ($\\sim 235000$T) in strength. CDFT functionals based on the TPSS and B98 forms are investigated and their performance is assessed by comparison with accurate CCSD(T) data. In the weak field regime magnetic properties such as magnetizabilities and NMR shielding constants show modest but systematic improvements over GGA functionals. However, in 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...

  14. 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.

  15. SINGULARLY PERTURBED SEMI-LINEAR BOUNDARY VALUE PROBLEM WITH DISCONTINUOUS FUNCTION

    Institute of Scientific and Technical Information of China (English)

    Ding Haiyun; Ni Mingkang; Lin Wuzhong; Cao Yang

    2012-01-01

    A class of singularly perturbed semi-linear boundary value problems with discontinuous functions is examined in this article.Using the boundary layer function method,the asymptotic solution of such a problem is given and shown to be uniformly effective. The existence and uniqueness of the solution for the system is also proved.Numerical result is presented as an illustration to the theoretical result.

  16. Perturbations of flows of incompressible nonlinearly viscous and viscoplastic fluids caused by variations in material functions

    Science.gov (United States)

    Georgievskii, D. V.

    2007-06-01

    Material functions are necessary element of the constitutive relations determining any model of continuum. These functions can be defined as a collection of objects from which the operator of constitutive relations can be reconstructed completely. The material functions are found in test experiments and show the differences between a given medium and other media in the framework of the same model [1]. The "test experiment theory" is an important part of modern experimental mechanics. Just as in any experiment, from determining the viscosity coefficient by using the rotational viscosimeters to constructing the yield surface by using machines combined loading, the material functions are determined with an unavoidable error. For example, experimenters know that, in experiments with arbitrary accuracy, the moduli of elasticity can only be measured with an unimprovable tolerance of about 7%. Starting already from [2], the investigators' attention has been repeatedly drawn to the fact that it is necessary to take into account this tolerance in determining the material constants, functions, and functionals in problems of mechanics and especially in analyzing the stability of deformation processes. Mathematically, this means that problems of stability under perturbations of the initial data, external constantly acting forces, domain boundaries, etc. should be supplemented with the assumption that the material functions have unknown perturbations of a certain class [3]. The variations of material functions in the framework of the linearized stability theory were considered in [2, 4, 5]. In what follows, we study isotropic tensor functions in the most general case of scalar and tensor nonlinearity. These functions are assigned the meaning of constitutive relations between the stress and strain rate tensors in continuum. These constitutive relations contain scalar material functions of invariants on which, as follows from the above, some variations proportional to a small

  17. Universality principle and the development of classical density functional theory

    Institute of Scientific and Technical Information of China (English)

    周世琦; 张晓琪

    2002-01-01

    The universality principle of the free energy density functional and the ‘test particle' trick by Percus are combined to construct the approximate free energy density functional or its functional derivative. Information about the bulk fluid ralial distribution function is integrated into the density functional approximation directly for the first time in the present methodology. The physical foundation of the present methodology also applies to the quantum density functional theory.

  18. Perturbing PLA

    CERN Document Server

    Kozma, Gady

    2012-01-01

    We proved earlier that every measurable function on the circle, after a uniformly small perturbation, can be written as a power series (i.e. a series of exponentials with positive frequencies), which converges almost everywhere. Here we show that this result is basically sharp: the perturbation cannot be made smooth or even H\\"older. We discuss also a similar problem for perturbations with lacunary spectrum.

  19. Nitrogenase structure and function relationships by density functional theory.

    Science.gov (United States)

    Harris, Travis V; Szilagyi, Robert K

    2011-01-01

    Modern density functional theory has tremendous potential with matching popularity in metalloenzymology to reveal the unseen atomic and molecular details of structural data, spectroscopic measurements, and biochemical experiments by providing insights into unobservable structures and states, while also offering theoretical justifications for observed trends and differences. An often untapped potential of this theoretical approach is to bring together diverse experimental structural and reactivity information and allow for these to be critically evaluated at the same level. This is particularly applicable for the tantalizingly complex problem of the structure and molecular mechanism of biological nitrogen fixation. In this chapter we provide a review with extensive practical details of the compilation and evaluation of experimental data for an unbiased and systematic density functional theory analysis that can lead to remarkable new insights about the structure-function relationships of the iron-sulfur clusters of nitrogenase.

  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. The effect of random matter density perturbations on the MSW solution to the solar neutrino problem

    CERN Document Server

    Nunokawa, H; Semikoz, V B; Valle, José W F

    1996-01-01

    We consider the implications of solar matter density random noise upon resonant neutrino conversion. The evolution equation describing MSW-like conversion is derived in the framework of the Schr\\"odinger approach. We study quantitatively their effect upon both large and small mixing angle MSW solutions to the solar neutrino problem. This is carried out both for the active-active \

  2. Efficient Density Functional Approximation for Electronic Properties of Conjugated Systems

    Science.gov (United States)

    Caldas, Marília J.; Pinheiro, José Maximiano, Jr.; Blum, Volker; Rinke, Patrick

    2014-03-01

    There is on-going discussion about reliable prediction of electronic properties of conjugated oligomers and polymers, such as ionization potential IP and energy gap. Several exchange-correlation (XC) functionals are being used by the density functional theory community, with different success for different properties. In this work we follow a recent proposal: a fraction α of exact exchange is added to the semi-local PBE XC aiming consistency, for a given property, with the results obtained by many-body perturbation theory within the G0W0 approximation. We focus the IP, taken as the negative of the highest occupied molecular orbital energy. We choose α from a study of the prototype family trans-acetylene, and apply this same α to a set of oligomers for which there is experimental data available (acenes, phenylenes and others). Our results indicate we can have excellent estimates, within 0,2eV mean ave. dev. from the experimental values, better than through complete EN - 1 -EN calculations from the starting PBE functional. We also obtain good estimates for the electrical gap and orbital energies close to the band edge. Work supported by FAPESP, CNPq, and CAPES, Brazil, and DAAD, Germany.

  3. Automated lattice perturbation theory in the Schroedinger functional. Implementation and applications in HQET

    Energy Technology Data Exchange (ETDEWEB)

    Hesse, Dirk

    2012-07-13

    The author developed the pastor software package for automated lattice perturbation theory calculations in the Schroedinger functional scheme. The pastor code consists of two building blocks, dealing with the generation of Feynman rules and Feynman diagrams respectively. Accepting a rather generic class of lattice gauge and fermion actions, passed to the code in a symbolic form as input, a low level part of pastor will generate Feynman rules to an arbitrary order in the bare coupling with a trivial or an Abelian background field. The second, high level part of pastor is a code generator whose output relies on the vertex generator. It writes programs that evaluate Feynman diagrams for a class of Schroedinger functional observables up to one loop order automatically, the relevant O(a) improvement terms are taken into account. We will describe the algorithms used for implementation of both parts of the code in detail, and provide cross checks with perturbative and non-perturbative data to demonstrate the correctness of our code. We demonstrate the usefulness of the pastor package through various applications taken from the matching process of heavy quark effective theory with quantum chromodynamics. We have e.g. completed a one loop analysis for new candidates for matching observables timely and with rather small effort, highlighting two advantages of an automated software setup. The results that were obtained so far will be useful as a guideline for further non-perturbative studies.

  4. Selberg zeta functions and transfer operators an experimental approach to singular perturbations

    CERN Document Server

    Fraczek, Markus Szymon

    2017-01-01

    This book presents a method for evaluating Selberg zeta functions via transfer operators for the full modular group and its congruence subgroups with characters. Studying zeros of Selberg zeta functions for character deformations allows us to access the discrete spectra and resonances of hyperbolic Laplacians under both singular and non-singular perturbations. Areas in which the theory has not yet been sufficiently developed, such as the spectral theory of transfer operators or the singular perturbation theory of hyperbolic Laplacians, will profit from the numerical experiments discussed in this book. Detailed descriptions of numerical approaches to the spectra and eigenfunctions of transfer operators and to computations of Selberg zeta functions will be of value to researchers active in analysis, while those researchers focusing more on numerical aspects will benefit from discussions of the analytic theory, in particular those concerning the transfer operator method and the spectral theory of hyperbolic spac...

  5. Neutronic density perturbation by probes; Pertubacion de densidades neutronicas por sondas

    Energy Technology Data Exchange (ETDEWEB)

    Vigon, M. A.; Diez, L.

    1956-07-01

    The introduction of absorbent materials of neutrons in diffuser media, produces local disturbances of neutronic density. The disturbance depends especially on the nature and size of the absorbent. Approximated equations which relates te disturbance and the distance to the absorbent in the case of thin disks have been drawn. The experimental comprobation has been carried out in two especial cases. In both cases the experimental results are in agreement with the calculated values from these equations. (Author)

  6. Matter density perturbations in modified gravity models with arbitrary coupling between matter and geometry

    DEFF Research Database (Denmark)

    Nesseris, Savvas

    2009-01-01

    of the matter density are useful to constrain the theory from growth factor and weak lensing observations. Finally, we use a completely solvable toy model which exhibits nontrivial phenomenology to investigate specific features of the theory. We obtain the analytic solution of the modified Friedmann equation...... for the scale factor $a$ in terms of time $t$ and use the age of the oldest star clusters and the primordial nucleosynthesis bounds in order to constrain the parameters of our toy model....

  7. Chemistry by Way of Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Partridge, Harry; Langohff, Stephen R.; Arnold, James O. (Technical Monitor)

    1996-01-01

    In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.

  8. The equation of state of flexible chains of tangent hard spheres at high-density region from simulation and thermodynamic perturbation theory.

    Science.gov (United States)

    Alavi, Farzad; Feyzi, Farzaneh

    2013-01-14

    Radial and triplet correlation functions of the reference hard sphere system are determined at several solid densities by canonical Monte Carlo (MC) simulations. These customized data are used to extend the second order thermodynamic perturbation theory (TPT) to the solid phase of flexible hard chain systems. In order to test the accuracy of the TPT equation of state (EOS) for hard chains, MC simulations are carried out for systems of chain length 4 to 15. Several simulations are performed in the isobaric-isothermal ensemble to obtain the high-density EOS of hard chains in the fluid and solid phases. To determine solid-fluid equilibrium (SFE), Helmholtz free energies of solid crystals at a reference density are determined in a series of canonical MC simulations. As the chain length increases, asymptotic behaviors are observed in the coexistence pressure and densities of fluid and solid phases. It is found that the accuracy of TPT for EOS and SFE in systems of hard chains greatly improves by extending it to second order.

  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. Phases of Polonium via Density Functional Theory

    Science.gov (United States)

    Verstraete, Matthieu J.

    2010-01-01

    The thermodynamical properties of the main phases of metallic polonium are examined using density functional theory. The exceptional nature of the solid-solid phase transition of α to β Po is underlined: it induces a lowering in symmetry, from cubic to rhombohedral, with increasing temperature. This is explained as the result of a delicate balance between bonding and entropic effects. Overall agreement with existing experimental data is good by state-of-the-art standards. The phonons of Po present Kohn anomalies, and it is shown that the effect of spin-orbit interactions is the inverse of that in normal metals: due to the nonspherical nature of the Fermi Surface, spin-orbit effects reduce nesting and harden most phonon frequencies.

  11. Effective potential in density matrix functional theory.

    Science.gov (United States)

    Nagy, A; Amovilli, C

    2004-10-01

    In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established.

  12. The chirally rotated Schrödinger functional: theoretical expectations and perturbative tests

    Energy Technology Data Exchange (ETDEWEB)

    Brida, Mattia Dalla [NIC, DESY,Platanenallee 6, 15738 Zeuthen (Germany); Sint, Stefan [School of Mathematics, Trinity College Dublin,Dublin 2 (Ireland); Vilaseca, Pol [Istituto Nazionale di Fisica Nucleare, Sezione di Roma,P.le A. Moro 2, I-00185, Roma (Italy)

    2016-08-17

    The chirally rotated Schrödinger functional (χSF) with massless Wilson-type fermions provides an alternative lattice regularization of the Schrödinger functional (SF), with different lattice symmetries and a common continuum limit expected from universality. The explicit breaking of flavour and parity symmetries needs to be repaired by tuning the bare fermion mass and the coefficient of a dimension 3 boundary counterterm. Once this is achieved one expects the mechanism of automatic O(a) improvement to be operational in the χSF, in contrast to the standard formulation of the SF. This is expected to significantly improve the attainable precision for step-scaling functions of some composite operators. Furthermore, the χSF offers new strategies to determine finite renormalization constants which are traditionally obtained from chiral Ward identities. In this paper we consider a complete set of fermion bilinear operators, define corresponding correlation functions and explain the relation to their standard SF counterparts. We discuss renormalization and O(a) improvement and then use this set-up to formulate the theoretical expectations which follow from universality. Expanding the correlation functions to one-loop order of perturbation theory we then perform a number of non-trivial checks. In the process we obtain the action counterterm coefficients to one-loop order and reproduce some known perturbative results for renormalization constants of fermion bilinears. By confirming the theoretical expectations, this perturbative study lends further support to the soundness of the χSF framework and prepares the ground for non-perturbative applications.

  13. The chirally rotated Schrödinger functional: theoretical expectations and perturbative tests

    Science.gov (United States)

    Brida, Mattia Dalla; Sint, Stefan; Vilaseca, Pol

    2016-08-01

    The chirally rotated Schrödinger functional (χSF) with massless Wilson-type fermions provides an alternative lattice regularization of the Schrödinger functional (SF), with different lattice symmetries and a common continuum limit expected from universality. The explicit breaking of flavour and parity symmetries needs to be repaired by tuning the bare fermion mass and the coefficient of a dimension 3 boundary counterterm. Once this is achieved one expects the mechanism of automatic O( a) improvement to be operational in the χSF, in contrast to the standard formulation of the SF. This is expected to significantly improve the attainable precision for step-scaling functions of some composite operators. Furthermore, the χSF offers new strategies to determine finite renormalization constants which are traditionally obtained from chiral Ward identities. In this paper we consider a complete set of fermion bilinear operators, define corresponding correlation functions and explain the relation to their standard SF counterparts. We discuss renormalization and O( a) improvement and then use this set-up to formulate the theoretical expectations which follow from universality. Expanding the correlation functions to one-loop order of perturbation theory we then perform a number of non-trivial checks. In the process we obtain the action counterterm coefficients to one-loop order and reproduce some known perturbative results for renormalization constants of fermion bilinears. By confirming the theoretical expectations, this perturbative study lends further support to the soundness of the χSF framework and prepares the ground for non-perturbative applications.

  14. Exact Third-Order Density Perturbation and One-Loop Power Spectrum in General Dark Energy Models

    CERN Document Server

    Lee, Seokcheon; Biern, Sang Gyu

    2014-01-01

    Under the standard perturbation theory (SPT), we obtain the fully consistent third-order density fluctuation and kernels for the general dark energy models without using the Einstein-de Sitter (EdS) universe assumption for the first time. We also show that even though the temporal and spatial components of the SPT solutions can not be separable, one can find the exact solutions to any order in general dark energy models. With these exact solutions, we obtain the less than \\% error correction of one-loop matter power spectrum compared to that obtained from the EdS assumption for $k = 0.1 {\\rm h\\, Mpc}^{-1}$ mode at $z = 0$ (1, 1.5). Thus, the EdS assumption works very well at this scale. However, if one considers the correction for $P_{13}$, the error is about 6 (9, 11) \\% for the same mode at $z = 0$ (1, 1.5). One absorbs $P_{13}$ into the linear power spectrum in the renormalized perturbation theory (RPT) and thus one should use the exact solution instead of the approximation one. The error on the resummed p...

  15. Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions

    CERN Document Server

    Giner, Emmanuel; Toulouse, Julien

    2016-01-01

    We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected iteratively (CIPSI) calculation. In the CIPSI algorithm, the CI expansion is iteratively enlarged by selecting the best determinants using perturbation theory, which provides an optimal and automatic way of constructing truncated CI expansions approaching the full CI limit. We perform a systematic study of variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) total energies of first-row atoms from B to Ne with different levels of optimization of the parameters (Jastrow parameters, coefficients of the determinants, and orbital parameters) in these trial wave functions. The results show that the reoptimization of the coefficients of the determinants in VMC (together with the Jastrow factor) leads to an important lowering of both VMC and DMC total energies, and ...

  16. Heavy quark fragmentation functions at next-to-leading perturbative QCD

    CERN Document Server

    Nejad, S M Moosavi

    2016-01-01

    It is well-known that the dominant mechanism to produce hadronic bound states with large transverse momentum is fragmentation. This mechanism is described by the fragmentation functions (FFs) which are the universal and process-independent functions. Here, we review the perturbative FFs formalism as an appropriate tool for studying these hadronization processes and detail the extension of this formalism at next-to-leading order (NLO). Using the Suzuki's model, we calculate the perturbative QCD FF for a heavy quark to fragment into a S-wave heavy meson at NLO. As an example, we study the LO and NLO FFs for a charm quark to split into the S-wave $D$-meson and compare our analytic results both with experimental data and well-known phenomenological models.

  17. Heavy-quark fragmentation functions at next-to-leading perturbative QCD

    Energy Technology Data Exchange (ETDEWEB)

    Moosavi Nejad, S.M. [Yazd University, Faculty of Physics, Yazd (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of); Sartipi Yarahmadi, P. [Yazd University, Faculty of Physics, Yazd (Iran, Islamic Republic of)

    2016-10-15

    It is well known that the dominant mechanism to produce hadronic bound states with large transverse momentum is fragmentation. This mechanism is described by the fragmentation functions (FFs) which are the universal and process-independent functions. Here, we review the perturbative FFs formalism as an appropriate tool for studying these hadronization processes and detail the extension of this formalism at next-to-leading order (NLO). Using Suzuki's model, we calculate the perturbative QCD FF for a heavy quark to fragment into a S-wave heavy meson at NLO. As an example, we study the LO and NLO FFs for a charm quark to split into the S-wave D-meson and compare our analytic results both with experimental data and well-known phenomenological models. (orig.)

  18. A numerical study of non-perturbative corrections to the Chiral Separation Effect in quenched finite-density QCD

    CERN Document Server

    Puhr, M

    2016-01-01

    We use exactly chiral overlap lattice fermions to investigate the Chiral Separation Effect in quenched QCD at finite density. We employ a recently developed numerical method which allows, for the first time, to address the transport properties of exactly chiral lattice fermions with non-zero chemical potential. Studying the axial current along the external magnetic field, we find a linear dependence consistent with the free fermion result for topologically trivial gauge field configurations. However, for configurations with nontrivial topology in the confinement regime the axial current is strongly suppressed due to contributions of topological modes of the Dirac operator, which suggests that non-perturbative corrections to the Chiral Separation Effect have topological origin.

  19. A model for the postcollapse equilibrium of cosmological structure: truncated isothermal spheres from top-hat density perturbations

    Science.gov (United States)

    Iliev, I. T.; Shapiro, P. R.; Raga, A. C.

    1998-12-01

    The postcollapse structure of objects which form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the nonlinear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological ``top-hat'' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the postcollapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, nonsingular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singular isothermal sphere approximations for the postcollapse objects. These results will have a significant effect on a wide range of applications of the Press-Schechter and other semi-analytical models to cosmology. The truncated isothermal sphere solution presented here predicts the virial temperature and integrated mass distribution of the X-ray clusters formed in the CDM model as found by detailed, 3D, numerical gas and N-body dynamical simulations remarkably well. This solution allows us to derive analytically the numerically-calibrated mass-temperature and radius-temperature scaling laws for X-ray clusters which were derived empirically by Evrard, Metzler and Navarro from simulation results for the CDM model.

  20. 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.

  1. Building a Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe A. [Michigan State University; 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.

  2. Junction conditions of cosmological perturbations

    CERN Document Server

    Tomita, K

    2004-01-01

    The behavior of perturbations is studied in cosmological models which consist of two different homogeneous regions connected in a spherical shell boundary. The junction conditions for the metric perturbations and the displacements of the shell boundary are analyzed and the surface densities of the perturbed energy and momentum in the shell are derived, using Mukohyama's gauge-invariant formalism and the Israel discontinuity condition. In both homogeneous regions the perturbations of scalar, vector and tensor types are expanded using the 3-dimensional harmonic functions, but the model coupling among them is caused in the shell by the inhomogeneity. By treating the perturbations with odd and even parities separately, it is found, however, that we can have consistent displacements and surface densities for given metric parturbations

  3. Higher order classical density functional theory for branched chains and rings.

    Science.gov (United States)

    Marshall, Bennett D; Chapman, Walter G

    2011-12-22

    We develop a general density functional theory for polyatomic molecules by taking the complete association limit of Wertheim's thermodynamic perturbation theory in a general way. By enforcing the complete association limit at an early point in the derivation and introducing the concept of molecular graphs, a general form for the free energy functional and segment densities are developed for both rigid and semiflexible molecules. The theory is applicable to branched chains, rings, or any other molecular structure. As an example the theory is applied as a second order perturbation theory to the case of molecules with a rigid three segment head and a fully flexible tail in a slit pore where bond angle of the rigid portion is an independent variable.

  4. Density functional theory based generalized effective fragment potential method

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Kiet A., E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); UES, Inc., Dayton, Ohio 45432 (United States); Pachter, Ruth, E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); Day, Paul N. [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45431 (United States)

    2014-06-28

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  5. Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications

    CERN Document Server

    Toulouse, Julien; Angyan, Janos G; Savin, Andreas

    2010-01-01

    Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and Angyan, Phys. Rev. Lett. 102, 096404 (2009). Range-separated density-functional theory approaches combining short-range density functional approximations with long-range random phase approximations (RPA) are then obtained as well-identified approximations on the long-range Green-function self-energy. Range-separated RPA-type schemes with or without long-range Hartree-Fock exchange response kernel are assessed on rare-gas and alkaline-earth dimers, and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.

  6. Analysis of perturbations of moments associated with orthogonality linear functionals through the Szegö transformation

    Directory of Open Access Journals (Sweden)

    Edinson Fuentes

    2015-06-01

    Full Text Available In this paper, we consider perturbations to a sequence of moments associated with an orthogonality linear functional that is represented by a positive measure supported in [−1, 1]. In particular, given a perturbation to such a measure on the real line, we analyze the perturbation obtained on the corresponding measure on the unit circle, when both measures are related through the Szeg´´o transformation. A similar perturbation is analyzed through the inverse Szeg´´o transformation. In both cases, we show that the applied perturbation can be expressed in terms of the singular part of the measures, and also in terms of the corresponding sequences of moments. Resumen. En el presente trabajo, analizamos las perturbaciones a una sucesión de momentos asociada a un funcional lineal de ortogonalidad que se representa por una medida positiva con soporte en [−1, 1]. En particular, dada una cierta perturbación a dicha medida en la recta real, analizamos la perturbación obtenida en la correspondiente medida en la circunferencia unidad, cuando dichas medidas están relacionadas por la transformación de Szeg´´o. También se analiza una perturbación similar a través de la transformación inversa de Szeg´´o. En ambos casos, se muestra que la perturbación aplicada puede ser expresada en términos de la parte singular de las medidas, y también a través de las correspondientes sucesiones de momentos.

  7. Reduced density-matrix functionals from many-particle theory

    Science.gov (United States)

    Schade, Robert; Kamil, Ebad; Blöchl, Peter

    2017-07-01

    In materials with strong electron correlation the proper treatment of local atomic physics described by orbital occupations is crucial. Reduced density-matrix functional theory is a natural extension of density functional theory for systems that are dominated by orbital physics. We review the current state of reduced density-matrix functional theory (RDMFT). For atomic structure relaxations or ab-initio molecular dynamics the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) possesses a number of disadvantages, like the cumbersome evaluation of forces. We therefore describe a method, DFT+RDMFT, that combines many-particle effects based on reduced density-matrix functional theory with a density functional-like framework. A recent development is the construction of density-matrix functionals directly from many-particle theory such as methods from quantum chemistry or many-particle Green's functions. We present the underlying exact theorems and describe current progress towards quantitative functionals.

  8. 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

  9. A model for the post-collapse equilibrium of cosmological structure: truncated isothermal spheres from top-hat density perturbations

    Science.gov (United States)

    Shapiro, Paul R.; Iliev, Ilian T.; Raga, Alejandro C.

    1999-07-01

    The post-collapse structure of objects that form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the non-linear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological `top-hat' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the post-collapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, non-singular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singular isothermal sphere approximations for the post-collapse objects. The virial temperature that results is more than twice the previously used `standard value' of the post-collapse uniform sphere approximation, but 1.4 times smaller than that of the singular, truncated isothermal sphere approximation. The truncation radius is 0.554 times the radius of the top-hat at maximum expansion, and the ratio of the truncation radius to the core radius is 29.4, yielding a central density that is 514 times greater than at the surface and 1.8x10^4 times greater than that of the unperturbed background density at the epoch of infinite collapse predicted by the top-hat solution. For the top-hat fractional overdensity delta_L predicted by extrapolating the linear solution into the non-linear regime, the standard top-hat model assumes that virialization is instantaneous at delta_Ldelta_c=1.686 i.e. the epoch at which the non-linear top-hat reaches infinite density. The surface

  10. On a finite moment perturbation of linear functionals and the inverse Szegö transformation

    Directory of Open Access Journals (Sweden)

    Edinson Fuentes

    2016-05-01

    Full Text Available Given a sequence of moments $\\{c_{n}\\}_{n\\in\\ze}$ associated with an Hermitian linear functional $\\mathcal{L}$ defined in the space of Laurent polynomials, we study a new functional $\\mathcal{L}_{\\Omega}$ which is a perturbation of $\\mathcal{L}$ in such a way that a finite number of moments are perturbed. Necessary and sufficient conditions are given for the regularity of $\\mathcal{L}_{\\Omega}$, and a connection formula between the corresponding families of orthogonal polynomials is obtained. On the other hand, assuming $\\mathcal{L}_{\\Omega}$ is positive definite, the perturbation is analyzed through the inverse Szegö transformation. Resumen. Dada una sucesión de momentos $\\{c_{n}\\}_{n\\in\\ze}$ asociada a un funcional lineal hermitiano $\\mathcal{L}$ definido en el espacio de los polinomios de Laurent, estudiamos un nuevo funcional $\\mathcal{L}_{\\Omega}$ que consiste en una perturbación de $\\mathcal{L}$ de tal forma que se perturba un número finito de momentos de la sucesión. Se encuentran condiciones necesarias y suficientes para la regularidad de $\\mathcal{L}_{\\Omega}$, y se obtiene una fórmula de conexión que relaciona las familias de polinomios ortogonales correspondientes. Por otro lado, suponiendo que $\\mathcal{L}_{\\Omega}$ es definido positivo, se analiza la perturbación mediante de la transformación inversa de Szegö.

  11. Non-perturbative renormalization of tensor bilinears in Schr\\"odinger Functional schemes

    CERN Document Server

    Fritzsch, Patrick; Preti, David

    2015-01-01

    We present preliminary result for the study of the renormalization group evolution of tensor bilinears in Schr\\"odinger Functional (SF) schemes for $N_f=0$ and $N_f=2$ QCD with non-perturbatively $\\mathcal{O}(a)$-improved Wilson fermions. First $N_f=2+1$ results (proceeding in parallel with the ongoing computation of the running quark masses [1] are also discussed. A one-loop perturbative calculation of the discretisation effects for the relevant step scaling functions has been carried out for both Wilson and $\\mathcal{O}(a)$-improved actions and for a large number of lattice resolutions. We also calculate the two-loop anomalous dimension in SF schemes for tensor currents through a scheme matching procedure with RI and $\\overline{\\rm MS}$. Thanks to the SF iterative procedure the non-perturbative running over two orders of magnitude in energy scales, as well as the corresponding Renormalization Group Invariant operators, have been determined.

  12. Density functional theory in the solid state.

    Science.gov (United States)

    Hasnip, Philip J; Refson, Keith; Probert, Matt I J; Yates, Jonathan R; Clark, Stewart J; Pickard, Chris J

    2014-03-13

    Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure-property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

  13. Combining Molecular Dynamics and Density Functional Theory

    Science.gov (United States)

    Kaxiras, Efthimios

    2015-03-01

    The time evolution of a system consisting of electrons and ions is often treated in the Born-Oppenheimer approximation, with electrons in their instantaneous ground state. This approach cannot capture many interesting processes that involved excitation of electrons and its effects on the coupled electron-ion dynamics. The time scale needed to accurately resolve the evolution of electron dynamics is atto-seconds. This poses a challenge to the simulation of important chemical processes that typically take place on time scales of pico-seconds and beyond, such as reactions at surfaces and charge transport in macromolecules. We will present a methodology based on time-dependent density functional theory for electrons, and classical (Ehrenfest) dynamics for the ions, that successfully captures such processes. We will give a review of key features of the method and several applications. These illustrate how the atomic and electronic structure evolution unravels the elementary steps that constitute a chemical reaction. In collaboration with: G. Kolesov, D. Vinichenko, G. Tritsaris, C.M. Friend, Departments of Physics and of Chemistry and Chemical Biology.

  14. 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.

  15. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

    Science.gov (United States)

    Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

    2015-01-13

    Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

  16. Wave function of the Universe and Chern-Simons Perturbation Theory

    CERN Document Server

    Soo, C P

    2002-01-01

    The Chern-Simons exact solution of four-dimensional quantum gravity with nonvanishing cosmological constant is presented in metric variable as the partition function of a Chern-Simons theory with nontrivial source. The perturbative expansion is given, and the wave function is computed to the lowest order of approximation for the Cauchy surface which is topologically a 3-sphere. The state is well-defined even at degenerate and vanishing values of the dreibein. Reality conditions for the Ashtekar variables are also taken into account; and remarkable features of the Chern-Simons state and their relevance to cosmology are pointed out.

  17. Density functional approximation for van der Waals fluids: based on hard sphere density functional approximation

    Institute of Scientific and Technical Information of China (English)

    Zhou Shi-Qi

    2007-01-01

    A universal theoretical approach is proposed which enables all hard sphere density functional approximations(DFAs) applicable to van der Waals fluids. The resultant DFA obtained by combining the universal theoretical approach with any hard sphere DFAs only needs as input a second-order direct correlation function (DCF) of a coexistence bulk fluid, and is applicable in both supercritical and subcritical temperature regions. The associated effective hard sphere density can be specified by a hard wall sum rule. It is indicated that the value of the effective hard sphere density so determined can be universal, i.e. can be applied to any external potentials different from the single hard wall. As an illustrating example, the universal theoretical approach is combined with a hard sphere bridge DFA to predict the density profile of a hard core attractive Yukawa model fluid influenced by diverse external fields; agreement between the present formalism's predictions and the corresponding simulation data is good or at least comparable to several previous DFT approaches. The primary advantage of the present theoretical approach combined with other hard sphere DFAs is discussed.

  18. Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.

    Science.gov (United States)

    Faber, C; Boulanger, P; Attaccalite, C; Duchemin, I; Blase, X

    2014-03-13

    Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.

  19. Alternative derivation of an exchange-only density-functional optimized effective potential

    Science.gov (United States)

    Joubert, D. P.

    2007-10-01

    An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

  20. Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

    Science.gov (United States)

    Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

    2013-09-14

    The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the

  1. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.

    Science.gov (United States)

    Loibl, Stefan; Schütz, Martin

    2014-07-14

    In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation.

  2. NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals.

    Science.gov (United States)

    Loibl, Stefan; Schütz, Martin

    2012-08-28

    An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Mo̸ller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London atomic orbitals). Doubly excited determinants are restricted to local subsets of the virtual space and pair energies with an interorbital distance beyond a certain threshold are omitted. Furthermore, density fitting is employed to factorize the electron repulsion integrals. Ordinary Gaussians are employed as fitting functions. It is shown that the errors in the resulting NMR shielding constant, introduced (i) by the local approximation and (ii) by density fitting, are very small or even negligible. The capabilities of the new program are demonstrated by calculations on some extended molecular systems, such as the cyclobutane pyrimidine dimer photolesion with adjacent nucleobases in the native intrahelical DNA double strand (ATTA sequence). Systems of that size were not accessible to correlated ab initio calculations of NMR spectra before. The presented method thus opens the door to new and interesting applications in this area.

  3. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Pak, Michael V; Hammes-Schiffer, Sharon

    2017-05-04

    The development of approximate exchange-correlation functionals is critical for modern density functional theory. A recent analysis of atomic systems suggested that some modern functionals are straying from the path toward the exact functional because electron densities are becoming less accurate while energies are becoming more accurate since the year 2000. To investigate this trend for more chemically relevant systems, the electron densities in the bonding regions and the atomization energies are analyzed for a series of diatomic molecules with 90 different functionals. For hybrid generalized gradient approximation functionals developed since the year 2000, the errors in densities and atomization energies are decoupled; the accuracy of the energies remains relatively consistent while the accuracy of the densities varies significantly. Such decoupling is not observed for generalized gradient and meta-generalized gradient approximation functionals. Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems.

  4. Exact third-order density perturbation and one-loop power spectrum in general dark energy models

    Directory of Open Access Journals (Sweden)

    Seokcheon Lee

    2014-09-01

    Full Text Available Under the standard perturbation theory (SPT, we obtain the fully consistent third-order density fluctuation and kernels for the general dark energy models without using the Einstein–de Sitter (EdS universe assumption for the first time. We also show that even though the temporal and spatial components of the SPT solutions cannot be separable, one can find the exact solutions to any order in general dark energy models. With these exact solutions, we obtain the less than % error correction of one-loop matter power spectrum compared to that obtained from the EdS assumption for k=0.1 hMpc−1 mode at z=0(1,1.5. Thus, the EdS assumption works very well at this scale. However, if one considers the correction for P13, the error is about 6 (9, 11% for the same mode at z=0(1,1.5. One absorbs P13 into the linear power spectrum in the renormalized perturbation theory (RPT and thus one should use the exact solution instead of the approximation one. The error on the resummed propagator N of RPT is about 14 (8, 6% at z=0(1,1.5 for k=0.4 hMpc−1. For k=1 hMpc−1, the error correction of the total matter power spectrum is about 3.6 (4.6, 4.5% at z=0(1,1.5. Upcoming observation is required to archive the sub-percent accuracy to provide the strong constraint on the dark energy and this consistent solution is prerequisite for the model comparison.

  5. Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

    Science.gov (United States)

    Hirschfelder, J. O.; Certain, P. R.

    1974-01-01

    A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

  6. Slope and curvature of Isgur–Wise function using variationally improved perturbation theory in a quantum chromodynamics inspired potential model

    Indian Academy of Sciences (India)

    Bhaskar Jyoti Hazarika; D K Choudhury

    2010-09-01

    We used variationally improved perturbation theory (VIPT) in calculating the slope and curvature of Isgur–Wise (I–W) function with the Cornell potential $− \\dfrac{4_{s}}{3r} br + c$ instead of the usual stationary state perturbation theory as done earlier. We used $−(4_{s} /3r)$, i.e. the Coulombic potential, as the parent and the linear one, i.e. $br +c$ as the perturbed potential in the theory and calculated the slope and curvature of Isgur–Wise function including three states in the summation involved in the first-order correction to wave function in the method.

  7. Ions in solution: density corrected density functional theory (DC-DFT).

    Science.gov (United States)

    Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2014-05-14

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl(-) and HO·H2O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  8. Ions in solution: Density Corrected Density Functional Theory (DC-DFT)

    CERN Document Server

    Kim, Min-Cheol; Burke, Kieron

    2014-01-01

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO$\\cdot$Cl$^-$ and HO$\\cdot$H$_2$O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  9. 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...

  10. Energy density functional for nuclei and neutron stars

    CERN Document Server

    Erler, J; Nazarewicz, W; Rafalski, M; Reinhard, P -G

    2012-01-01

    We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals -- a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties -- are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. The new functional TOV-min yields results for nuclear bulk properties (energy, r.m.s. radius, diffraction radius, surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When c...

  11. Dynamics of Cosmological Perturbations in Position Space

    CERN Document Server

    Bashinsky, S V; Bashinsky, Sergei; Bertschinger, Edmund

    2002-01-01

    We show that the linear dynamics of cosmological perturbations can be described by coupled wave equations, allowing their efficient numerical and, in certain limits, analytical integration directly in position space. The linear evolution of any perturbation can then be analyzed with the Green's function method. Prior to hydrogen recombination, assuming tight coupling between photons and baryons, neglecting neutrino perturbations, and taking isentropic (adiabatic) initial conditions, the obtained Green's functions for all metric, density, and velocity perturbations vanish beyond the acoustic horizon. At the acoustic wavefronts, a positive gravitational potential perturbation produces narrow photon-baryon density spikes, which provide one of the major contributions to the observed cosmic microwave background radiation anisotropy on all scales. The gravitational interaction between cold dark matter and baryons causes a dip in the observed temperature of the radiation at the center of the initial perturbation. We...

  12. Perturbative Q{sup 2}-power corrections to the structure function g{sub 1}

    Energy Technology Data Exchange (ETDEWEB)

    Ermolaev, B.I. [Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Greco, M. [Dipartimento di Fisica, Roma (Italy); INFN, Roma (Italy); Troyan, S.I. [St. Petersburg Institute of Nuclear Physics, Gatchina (Russian Federation)

    2007-08-15

    We show that ({proportional_to}1/(Q{sup 2}){sup k}) power corrections to the spin structure function g{sub 1} at small x are generated perturbatively from the regulated infrared divergencies. We present the explicit series of such terms as well as the formulae for their resummation. These contributions are not included in the standard analysis of the experimental data. We argue that accounting for such terms can sizably change the impact of the power corrections conventionally attributed to the higher twists. (orig.)

  13. Two-point Functions at Two Loops in Three Flavour Chiral Perturbation Theory

    CERN Document Server

    Amorós, G; Talavera, P; Amoros, Gabriel; Bijnens, Johan; Talavera, Pere

    2000-01-01

    The vector and axial-vector two-point functions are calculated to next-to-next-to-leading order in Chiral Perturbation Theory for three light flavours. We also obtain expressions at the same order for the masses, $m_\\pi^2$, $m_K^2$ and $m_\\eta^2$, and the decay constants, $F_\\pi$, $F_K$ and $F_\\eta$. We present some numerical results after a simple resonance estimate of some of the new ${\\cal O}(p^6)$ constants.

  14. Perturbative heavy quark fragmentation function through O(α2s)

    Science.gov (United States)

    Melnikov, Kirill; Mitov, Alexander

    2004-08-01

    We derive the initial condition for the perturbative fragmentation function of a heavy quark through order O(α2s) in the MS¯ scheme. This initial condition is useful for computing heavy quark (or lepton, in case of QED) energy distributions from calculations with massless partons. In addition, the initial condition at O(α2s) can be used to resum collinear logarithms ln(Q2/m2) in heavy quark energy spectrum with next-to-next-to-leading logarithmic accuracy by solving the DGLAP equation.

  15. Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    through first principle methods. Ensembles generated using a Bayesian error estimation functional, in this case the BEEF-vdW functional[6], are used for the error identification. The ensembles, which consist of perturbations of the main van der Waals density functional, can be generated at low......Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i...... that the systematic error is due to carbon-oxygen double bonds, as the change in number of carbon-oxygen double bonds in the reaction to methanol is two as compared to one for reaction to formic acid. This is subsequently confirmed by further comparisons of functional dependence and a significant source of systematic...

  16. Bioinorganic Chemistry Modeled with the TPSSh Density Functional

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2008-01-01

    In this work, the TPSSh density functional has been benchmarked against a test set of experimental structures and bond energies for 80 transition-metal-containing diatomics. It is found that the TPSSh functional gives structures of the same quality as other commonly used hybrid and nonhybrid func...... promising density functional for use and further development within the field of bioinorganic chemistry....

  17. Analytical computation of the magnetization probability density function for the harmonic 2D XY model

    CERN Document Server

    Palma, G

    2009-01-01

    The probability density function (PDF) of some global average quantity plays a fundamental role in critical and highly correlated systems. We explicitly compute this quantity as a function of the magnetization for the two dimensional XY model in its harmonic approximation. Numerical simulations and perturbative results have shown a Gumbel-like shape of the PDF, in spite of the fact that the average magnetization is not an extreme variable. Our analytical result allows to test both perturbative analytical expansions and also numerical computations performed previously. Perfect agreement is found for the first moments of the PDF. Also for large volume and in the high temperature limit the distribution becomes Gaussian, as it should be. In the low temperature regime its numerical evaluation is compatible with a Gumbel distribution.

  18. Non-Perturbative QCD Coupling and Beta Function from Light Front Holography

    Energy Technology Data Exchange (ETDEWEB)

    Brodsky, Stanley J.; /SLAC /Southern Denmark U., CP3-Origins; de Teramond, Guy F.; /Costa Rica U.; Deur, Alexandre; /Jefferson Lab

    2010-05-26

    The light-front holographic mapping of classical gravity in AdS space, modified by a positive-sign dilaton background, leads to a non-perturbative effective coupling {alpha}{sub s}{sup AdS} (Q{sup 2}). It agrees with hadron physics data extracted from different observables, such as the effective charge defined by the Bjorken sum rule, as well as with the predictions of models with built-in confinement and lattice simulations. It also displays a transition from perturbative to nonperturbative conformal regimes at a momentum scale {approx} 1 GeV. The resulting {beta}-function appears to capture the essential characteristics of the full {beta}-function of QCD, thus giving further support to the application of the gauge/gravity duality to the confining dynamics of strongly coupled QCD. Commensurate scale relations relate observables to each other without scheme or scale ambiguity. In this paper we extrapolate these relations to the nonperturbative domain, thus extending the range of predictions based on {alpha}{sub s}{sup AdS} (Q{sup 2}).

  19. Spectral Density Functions and Their Sum Rules in an Effective Chiral Field Theory

    CERN Document Server

    Klevansky, S P

    1997-01-01

    The validity of Weinberg's two sum rules for massless QCD, as well as the six additional sum rules introduced into chiral perturbation theory by Gasser and Leutwyler, are investigated for the extended Nambu-Jona-Lasinio chiral model that includes vector and axial vector degrees of freedom. A detailed analysis of the vector, axial vector and coupled pion plus longitudinal axial vector modes is given. We show that, under Pauli-Villars regularization of the meson polarization amplitudes that determine the spectral density functions, all of the sum rules involving inverse moments higher than zero are automatically obeyed by the model spectral densities. By contrast, the zero moment sum rules acquire a non-vanishing right hand side that is proportional to the quark condensate density of the non-perturbative groundstate. We use selected sum rules in conjunction with other calculations to obtain explicit expressions for the scale-independent coupling constants $\\bar l_i$ of chiral perturbation theory in the combinat...

  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. Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory

    CERN Document Server

    Neuhauser, Daniel; Cytter, Yael; Baer, Roi

    2015-01-01

    We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band-edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advan...

  2. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  3. 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 ou

  4. Generalized density-functional theory: Conquering the -representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

    Indian Academy of Sciences (India)

    Paul W Ayers; Mel Levy

    2005-09-01

    Using the constrained search and Legendre-transform formalisms, one can derive ``generalized” density-functional theories, in which the fundamental variable is either the electron pair density or the second-order reduced density matrix. In both approaches, the -representability problem is solved by the functional, and the variational principle is with respect to all pair densities (density matrices) that are nonnegative and appropriately normalized. The Legendre-transform formulation provides a lower bound on the constrained-search functional. Noting that experience in density-functional and density-matrix theories suggests that it is easier to approximate functionals than it is to approximate the set of -representable densities sheds some light on the significance of this work.

  5. Exact conditions on the temperature dependence of density functionals

    CERN Document Server

    Burke, Kieron; Grabowski, Paul E; Pribram-Jones, Aurora

    2015-01-01

    Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

  6. Exact conditions on the temperature dependence of density functionals

    Science.gov (United States)

    Burke, K.; Smith, J. C.; Grabowski, P. E.; Pribram-Jones, A.

    2016-05-01

    Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

  7. 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...

  8. Modelling the Galactic disc: perturbed distribution functions in the presence of spiral arms

    CERN Document Server

    Monari, Giacomo; Siebert, Arnaud

    2016-01-01

    Starting from an axisymmetric equilibrium distribution function (DF) in action space, representing a Milky Way thin disc stellar population, we use the linearized Boltzmann equation to explicitly compute the response to a three-dimensional spiral potential in terms of the perturbed DF. This DF, valid away from the main resonances, allows us to investigate a snapshot of the velocity distribution at any given point in three-dimensional configuration space. Moreover, the first order moments of the DF give rise to non-zero radial and vertical bulk flows -- namely breathing modes -- qualitatively similar to those recently observed in the extended Solar neighbourhood. We show that these analytically predicted mean stellar motions are in agreement with the outcome of test-particle simulations. Moreover, we estimate for the first time the reduction factor for the vertical bulk motions of a stellar population compared to the case of a cold fluid. Such an explicit expression for the full perturbed DF of a thin disc ste...

  9. Exact Maps in Density Functional Theory for Lattice Models

    CERN Document Server

    Dimitrov, Tanja; Fuks, Johanna I; Rubio, Angel

    2015-01-01

    In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the Hohenberg-Kohn theorem in density functional theory. Having the explicit wavefunction-to- density map at hand, we are able to construct arbitrary observables as functionals of the ground-state density. We analyze the density-to-potential map as the distance between the fragments of a system increases and the correlation in the system grows. We observe a feature that gradually develops in the density-to-potential map as well as in the density-to-wavefunction map. This feature is inherited by arbitrary expectation values as functional of the ground-state density. We explicitly show the excited-state energies, the excited-state densities, and the correlation entropy as functionals of the ground-state density. All of them show this exact feature that sharpens as the coupling of the fragmen...

  10. Introduction to Classical Density Functional Theory by a Computational Experiment

    Science.gov (United States)

    Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2014-01-01

    We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

  11. Posterior association networks and functional modules inferred from rich phenotypes of gene perturbations.

    Directory of Open Access Journals (Sweden)

    Xin Wang

    Full Text Available Combinatorial gene perturbations provide rich information for a systematic exploration of genetic interactions. Despite successful applications to bacteria and yeast, the scalability of this approach remains a major challenge for higher organisms such as humans. Here, we report a novel experimental and computational framework to efficiently address this challenge by limiting the 'search space' for important genetic interactions. We propose to integrate rich phenotypes of multiple single gene perturbations to robustly predict functional modules, which can subsequently be subjected to further experimental investigations such as combinatorial gene silencing. We present posterior association networks (PANs to predict functional interactions between genes estimated using a Bayesian mixture modelling approach. The major advantage of this approach over conventional hypothesis tests is that prior knowledge can be incorporated to enhance predictive power. We demonstrate in a simulation study and on biological data, that integrating complementary information greatly improves prediction accuracy. To search for significant modules, we perform hierarchical clustering with multiscale bootstrap resampling. We demonstrate the power of the proposed methodologies in applications to Ewing's sarcoma and human adult stem cells using publicly available and custom generated data, respectively. In the former application, we identify a gene module including many confirmed and highly promising therapeutic targets. Genes in the module are also significantly overrepresented in signalling pathways that are known to be critical for proliferation of Ewing's sarcoma cells. In the latter application, we predict a functional network of chromatin factors controlling epidermal stem cell fate. Further examinations using ChIP-seq, ChIP-qPCR and RT-qPCR reveal that the basis of their genetic interactions may arise from transcriptional cross regulation. A Bioconductor package

  12. Adiabatic approximation of time-dependent density matrix functional response theory.

    Science.gov (United States)

    Pernal, Katarzyna; Giesbertz, Klaas; Gritsenko, Oleg; Baerends, Evert Jan

    2007-12-07

    Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero order" as in TDDFT, in which the virtual-occupied Kohn-Sham orbital energy differences serve this purpose. We discuss a simple approximation proposed earlier which uses only results from static calculations, called the static approximation (SA), and show that it is deficient, since it leads to zero response of the natural orbital occupation numbers. This leads to wrong behavior in the omega-->0 limit. An improved adiabatic approximation (AA) is formulated. The two-electron system affords a derivation of exact coupled-perturbed equations for the density matrix response, permitting analytical comparison of the adiabatic approximation with the exact equations. For the two-electron system also, the exact density matrix functional (2-matrix in terms of 1-matrix) is known, enabling testing of the static and adiabatic approximations unobscured by approximations in the functional. The two-electron HeH(+) molecule shows that at the equilibrium distance, SA consistently underestimates the frequency-dependent polarizability alpha(omega), the adiabatic TDDFT overestimates alpha(omega), while AA improves upon SA and, indeed, AA produces the correct alpha(0). For stretched HeH(+), adiabatic density matrix functional theory corrects the too low first excitation energy and overpolarization of adiabatic TDDFT methods and exhibits excellent agreement with high-quality CCSD ("exact") results over a large omega range.

  13. Individuals with medial knee osteoarthritis show neuromuscular adaptation when perturbed during walking despite functional and structural impairments.

    Science.gov (United States)

    Kumar, Deepak; Swanik, Charles Buz; Reisman, Darcy S; Rudolph, Katherine S

    2014-01-01

    Neuromuscular control relies on sensory feedback that influences responses to changing external demands, and the normal response is for movement and muscle activation patterns to adapt to repeated perturbations. People with knee osteoarthritis (OA) are known to have pain, quadriceps weakness, and neuromotor deficits that could affect adaption to external perturbations. The aim of this study was to analyze neuromotor adaptation during walking in people with knee OA (n = 38) and controls (n = 23). Disability, quadriceps strength, joint space width, malalignment, and proprioception were assessed. Kinematic and EMG data were collected during undisturbed walking and during perturbations that caused lateral translation of the foot at initial contact. Knee excursions and EMG magnitudes were analyzed. Subjects with OA walked with less knee motion and higher muscle activation and had greater pain, limitations in function, quadriceps weakness, and malalignment, but no difference was observed in proprioception. Both groups showed increased EMG and decreased knee motion in response to the first perturbation, followed by progressively decreased EMG activity and increased knee motion during midstance over the first five perturbations, but no group differences were observed. Over 30 trials, EMG levels returned to those of normal walking. The results illustrate that people with knee OA respond similarly to healthy individuals when exposed to challenging perturbations during functional weight-bearing activities despite structural, functional, and neuromotor impairments. Mechanisms underlying the adaptive response in people with knee OA need further study.

  14. Molecular density functional theory of water including density-polarization coupling.

    Science.gov (United States)

    Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2016-06-22

    We present a three-dimensional molecular density functional theory of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: (i) scalar density and vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and (ii) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

  15. Molecular density functional theory of water including density-polarization coupling

    CERN Document Server

    Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

    2016-01-01

    We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: ($i$) a scalar density and a vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and ($ii$) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

  16. Spin constraints on nuclear energy density functionals

    CERN Document Server

    Robledo, L M; Bertsch, G F

    2013-01-01

    The Gallagher-Moszkowski rule in the spectroscopy of odd-odd nuclei imposes a new spin constraint on the energy functionals for self-consistent mean field theory. The commonly used parameterization of the effective three-body interaction in the Gogny and Skyrme families of energy functionals is ill-suited to satisfy the spin constraint. In particular, the Gogny parameterization of the three-body interaction has the opposite spin dependence to that required by the observed spectra. The two-body part has a correct sign, but in combination the rule is violated as often as not. We conclude that a new functional form is needed for the effective three-body interaction that can take into better account the different spin-isospin channels of the interaction.

  17. Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

    Science.gov (United States)

    Gillespie, Dirk

    2014-11-01

    Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

  18. Causal compensated perturbations in cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Veeraraghavan, S.; Stebbins, A. (Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (USA) California Univ., Berkeley (USA) Canadian Institute for Theoretical Astrophysics, Toronto (Canada))

    1990-12-01

    A theoretical framework is developed to calculate linear perturbations in the gravitational and matter fields which arise causally in response to the presence of stiff matter sources in a FRW cosmology. It is shown that, in order to satisfy energy and momentum conservation, the gravitational fields of the source must be compensated by perturbations in the matter and gravitational fields, and the role of such compensation in containing the initial inhomogeneities in their subsequent evolution is discussed. A complete formal solution is derived in terms of Green functions for the perturbations produced by an arbitrary source in a flat universe containing cold dark matter. Approximate Green function solutions are derived for the late-time density perturbations and late-time gravitational waves in a universe containing a radiation fluid. A cosmological energy-momentum pseudotensor is defined to clarify the nature of energy and momentum conservation in the expanding universe. 55 refs.

  19. Quantum-kinetic equations for time correlation functions in higher-order perturbation theory

    NARCIS (Netherlands)

    Leermakers, M.C.J.; Suttorp, L.G.

    1981-01-01

    The memory kernel of the kinetic equation for the time correlation function of a quantum fluid is determined both in third order of the interaction strength and in the low-density approximation. The results are obtained with the help of a diagram representation for the kernel. The connection with

  20. Polarization effects and work function differences for transition metal surfaces: A perturbation LCAO MO approach

    Science.gov (United States)

    Shustorovich, Evgeny

    1981-05-01

    An analytical LCAO MO perturbation model has been developed for treating the polarization p-d contributions to the internal surface dipole moments of transition metal surfaces. The results are applied for treating changes in work functions (Ø) under chemisorption. The main conclusions are as follows. (1) Chemisorption of electropositive A (such as alkali metals) will always decrease Ø on all surfaces. (2) Chemisorption of electronegative A (such as H or halogens) can result in either increase or decrease in Ø depending on the nature of A and M. The smallest differences in A vs. M electronegativity are most likely to produce the paradoxical change ΔØ<0. The results obtained agree with experiment.

  1. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  2. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Science.gov (United States)

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-01

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  3. The benchmark of gutzwiller density functional theory in hydrogen systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Y.; Wang, Cai-Zhuang; Ho, Kai-Ming

    2012-02-23

    We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures.

  4. The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2011-01-13

    We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

  5. Cosmological Perturbation Theory to second order for curvature, density, and gravity waves on FRW background; and the WMAP results of inhomogeneity and clustering in the early universe

    CERN Document Server

    Patwardhan, Ajay; Kumar, M S R

    2008-01-01

    The second order perturbation calculations for gravity wave and Einstein equation for space time and matter are presented for the FRW metric cosmological model. While exact equations are found, suitable approximations are made to obtain definite results. In the gravity wave case the small wavelength case allows nearly locally flat background for obtaining a fit to the WMAP data. In the density and curvature case the FRW background is retained for the length scale of WMAP. Clustering and inhomogeneity are understood. The gravity wave ripples from Big Bang couple nonlinearly and redistribute the modes to higher values of 'l' giving consistency with the WMAP results. The order by order consistency of Einstein equations relate the second order perturbations in the curvature and density and the wrinkles in spacetime caused by the gravity wave modes reorganize these distributions. The radiation data of WMAP gives the picture of a FRW spacetime deformed and wrinkled consistent with matter distribution to one hundred...

  6. Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt.

    Science.gov (United States)

    Hill, J Grant

    2011-07-28

    Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Møller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error.

  7. Exact maps in density functional theory for lattice models

    Science.gov (United States)

    Dimitrov, Tanja; Appel, Heiko; Fuks, Johanna I.; Rubio, Angel

    2016-08-01

    In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and graphically illustrate the complete exact density-to-wavefunction map that underly the Hohenberg-Kohn theorem in density functional theory. Having the explicit wavefunction-to-density map at hand, we are able to construct arbitrary observables as functionals of the ground-state density. We analyze the density-to-potential map as the distance between the fragments of a system increases and the correlation in the system grows. We observe a feature that gradually develops in the density-to-potential map as well as in the density-to-wavefunction map. This feature is inherited by arbitrary expectation values as functional of the ground-state density. We explicitly show the excited-state energies, the excited-state densities, and the correlation entropy as functionals of the ground-state density. All of them show this exact feature that sharpens as the coupling of the fragments decreases and the correlation grows. We denominate this feature as intra-system steepening and discuss how it relates to the well-known inter-system derivative discontinuity. The inter-system derivative discontinuity is an exact concept for coupled subsystems with degenerate ground state. However, the coupling between subsystems as in charge transfer processes can lift the degeneracy. An important conclusion is that for such systems with a near-degenerate ground state, the corresponding cut along the particle number N of the exact density functionals is differentiable with a well-defined gradient near integer particle number.

  8. Effect of stacking interactions on the thermodynamics and kinetics of lumiflavin: a study with improved density functionals and density functional tight-binding protocol.

    Science.gov (United States)

    Bresnahan, Caitlin G; Reinhardt, Clorice R; Bartholow, Thomas G; Rumpel, John P; North, Michael; Bhattacharyya, Sudeep

    2015-01-08

    The π-π stacking interaction between lumiflavin and a number of π-electron-rich molecules has been studied by density functional theory using several new-generation density functionals. Six known lumiflavin-aromatic adducts were used and the models were evaluated by comparing the geometry and energetics with experimental results. The study found that dispersion-corrected and hybrid functionals with larger (>50%) Hartree-Fock exchanges produced superior results in modeling thermodynamic characteristics of these complexes. The functional producing the best energetics for these model systems was used to study the stacking interactions of lumiflavin with biologically relevant aromatic groups. Additionally, the reduction of flavin-in the presence of both a hydride donor and a nondonor π-electronic system was also studied. Weak interactions were observed in the stacked lumiflavin complexes of benzene, phenol, and indole, mimicking phenyl alanine, tryptophan, and tyrosine side chains, respectively, of an enzyme. The stacked complex of naphthalene and flavin showed little change in flavin's redox potential indicating insignificant effect on the thermodynamics of the hydride transfer reaction. In contrast, the hydride transfer reaction with the hydride donor N-methyl nicotinamide tells a different story, as the transition state was found to be strongly impacted by the stacking interactions. A comparison of performance between the density functional theory (DFT) and the computationally less expensive dispersion-corrected self-consistent density functional tight-binding (SCC-DFTB-D) theory revealed that the latter produces consistent energetics for this hydride transfer reaction and additional DFT-computed perturbative corrections could significantly improve these results.

  9. What does the N-point function hierarchy of the cosmological matter density field really measure ?

    CERN Document Server

    Carron, Julien

    2015-01-01

    The cosmological dark matter field is not completely described by its hierarchy of $N$-point functions, a non-perturbative effect with the consequence that only part of the theory can be probed with the hierarchy. We give here an exact characterization of the joint information of the full set of $N$-point correlators of the lognormal field. The lognormal field is the archetypal example of a field where this effect occurs, and, at the same time, one of the few tractable and insightful available models to specify fully the statistical properties of the evolved matter density field beyond the perturbative regime. Nonlinear growth in the Universe in that model is set letting the log-density field probability density functional evolve keeping its Gaussian shape, according to the diffusion equation in Euclidean space. We show that the hierarchy probes a different evolution equation, the diffusion equation defined not in Euclidean space but on the compact torus, with uniformity as the long-term solution. The extract...

  10. What does the N-point function hierarchy of the cosmological matter density field really measure?

    Science.gov (United States)

    Carron, J.; Szapudi, I.

    2017-08-01

    The cosmological dark matter field is not completely described by its hierarchy of N-point functions, a non-perturbative effect with the consequence that only part of the theory can be probed with the hierarchy. We give here an exact characterization of the joint information of the hierarchy within the lognormal field. The lognormal field is the archetypal example of a field where this effect occurs, and, at the same time, one of the few tractable and insightful available models to specify fully the statistical properties of the evolved matter density field beyond the perturbative regime. Non-linear growth in the Universe in that model is set letting the log-density field probability density functional evolve keeping its Gaussian shape, according to the diffusion equation in Euclidean space. We show that the hierarchy probes a different evolution equation, the diffusion equation defined not in Euclidean space but on the compact torus, with uniformity as the long-term solution. The extraction of the hierarchy of correlators can be recast in the form of a non-linear transformation applied to the field, 'wrapping', undergoing a sharp transition towards complete disorder in the deeply non-linear regime, where all memory of the initial conditions is lost.

  11. Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

    Science.gov (United States)

    Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David; Turney, Justin M.; Schaefer, Henry F.

    2011-11-01

    Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

  12. Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid

    Institute of Scientific and Technical Information of China (English)

    Yan-lan Zhang; Hong-yan Wang; Dong-sheng Jiao; Yong-hong Hu

    2008-01-01

    Urea L-malic acid, a new second order nonlinear optical crystal, was studied using density functional theory (DFT). PBEPBE/6-31+G(d,p) method, the optimal method for comparing the results from thc sevcral DFT methods, was chosen to study the molecular structure. Infrared and ultraviolet-visible spectra were obtained and compared with experiments. The ultraviolet-visible spectrum was also analyzed by the molecular orbital population. The geometries, and the infrared and ultraviolet-visible spectra in water were studied using DFT methods in combination with the polarized continuum model to predict the perturbations by the solvent effect.

  13. UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study

    KAUST Repository

    Ziani, Ahmed

    2015-09-03

    We report a combined experimental and theoretical study on the optoelectronic properties of α-SnWO4 for UV-Vis excitation. The experimentally measured values for thin films were systematically compared with high-accuracy density functional theory and density functional perturbation theory using the HSE06 functional. The α-SnWO4 material shows an indirect bandgap of 1.52 eV with high absorption coefficient in the visible-light range (>2 × 105 cm−1). The results show relatively high dielectric constant (>30) and weak diffusion properties (large effective masses) of excited carriers.

  14. Density functional calculations on hydrocarbon isodesmic reactions

    Science.gov (United States)

    Fortunelli, Alessandro; Selmi, Massimo

    1994-06-01

    Hartree—Fock, Hartree—Fock-plus-correlation and self-consistent Kohn—Sham calculations are performed on a set of hydrocarbon isodesmic reactions, i.e. reactions among hydrocarbons in which the number and type of carbon—carbon and carbon—hydrogen bonds is conserved. It is found that neither Hartree—Fock nor Kohn—Sham methods correctly predict standard enthalpies, Δ Hr(298 K), of these reactions, even though — for reactions involving molecules containing strained double bonds — the agreement between the theoretical estimates and the experimental values of Δ Hr seems to be improved by the self-consistent solution of the Kohn—Sham equations. The remaining discrepancies are attributed to intramolecular dispersion effects, that are not described by ordinary exchange—correlation functionals, and are eliminated by introducing corrections based on a simple semi-empirical model.

  15. A Joint Density Function in the Renewal Risk Model

    Institute of Scientific and Technical Information of China (English)

    XU HUAI; TANG LING; Wang De-hui

    2013-01-01

    In this paper,we consider a general expression for (Φ)(u,x,y),the joint density function of the surplus prior to ruin and the deficit at ruin when the initial surplus is u.In the renewal risk model,this density function is expressed in terms of the corresponding density function when the initial surplus is 0.In the compound Poisson risk process with phase-type claim size,we derive an explicit expression for (Φ)(u,x,y).Finally,we give a numerical example to illustrate the application of these results.

  16. Ultra-nonlocality in density functional theory for photo-emission spectroscopy.

    Science.gov (United States)

    Uimonen, A-M; Stefanucci, G; van Leeuwen, R

    2014-05-14

    We derive an exact expression for the photocurrent of photo-emission spectroscopy using time-dependent current density functional theory (TDCDFT). This expression is given as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange-correlation kernel of current density functional theory. We analyze in detail the physical content of this expression by making a connection between the density-functional expression and the diagrammatic expansion of the photocurrent within many-body perturbation theory. We further demonstrate that the density functional expression does not provide us with information on the kinetic energy distribution of the photo-electrons. Such information can, in principle, be obtained from TDCDFT by exactly modeling the experiment in which the photocurrent is split into energy contributions by means of an external electromagnetic field outside the sample, as is done in standard detectors. We find, however, that this procedure produces very nonlocal correlations between the exchange-correlation fields in the sample and the detector.

  17. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

    2014-07-14

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  18. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J.; Oberhofer, Harald; Farrow, Matthew R.; Catlow, C. Richard A.; Sherwood, Paul; Sokol, Alexey A.; Blum, Volker; Reuter, Karsten

    2014-07-01

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  19. A molecular density functional theory to study solvation in water

    CERN Document Server

    Jeanmairet, Guillaume

    2014-01-01

    A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation functions. Those functions can be computed by using molecular simulations such as molecular dynamic or Monte Carlo. It is also possible to use functions that have been determined experimentally. The functional minimization gives access to the solvation free energy and to the equilibrium solvent density. Some correction to the functional are also proposed to get the proper tetrahedral order of solvent molecules around a charged solute and to reproduce the correct long range hydrophobic behavior of big apolar solutes. To proceed the numerical minimization of the functional, the theory has been discretized on two tridimensional grids, one for the space coordinates, the other for the angular coordinates, in a functional minimization code written in modern Fortran, mdft. This program i...

  20. Energy Density Functional for Nuclei and Neutron Stars

    Energy Technology Data Exchange (ETDEWEB)

    Erler, J. [UTK/ORNL/German Cancer Research Center-Heidelberg; Horowitz, C. J. [UTK/ORNL/Indiana University; Nazarewicz, Witold [UTK/ORNL/University of Warsaw; Rafalski, M. [UTK/ORNL; Reinhard, P.-G. [Universitat Erlangen, Germany

    2013-01-01

    Background: Recent observational data on neutron star masses and radii provide stringent constraints on the equation of state of neutron rich matter [ Annu. Rev. Nucl. Part. Sci. 62 485 (2012)]. Purpose: We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. Methods: We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. Results: The new functional TOV-min yields results for nuclear bulk properties (energy, rms radius, diffraction radius, and surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When comparing SV-min and TOV-min, isoscalar nuclear matter indicators vary slightly while isovector properties are changed considerably. We discuss neutron skins, dipole polarizability, separation energies of the heaviest elements, and proton and neutron drip lines. We confirm a correlation between the neutron skin of 208Pb and the neutron star radius. Conclusions: We demonstrate that standard energy density functionals optimized to nuclear data do not carry information on the expected maximum neutron star mass, and that predictions can only be made within an extremely broad uncertainty band. For atomic nuclei, the new functional TOV-min performs at least as well as the standard nuclear functionals, but it also reproduces expected neutron star data

  1. Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

    Science.gov (United States)

    Beer, Matthias; Ochsenfeld, Christian

    2008-06-14

    A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability.

  2. Density functional theory of the crystal field in dioxides

    Science.gov (United States)

    Diviš, M.; Kuriplach, J.; Richter, M.; Steinbeck, L.

    1996-04-01

    Presented are the results of ab-initio density functional calculations for PrO2 and UO2 using the general potential LAPW and optimized LCAO method in the local density approximation. The crystal field splitting of ionic Pr4+ and U4+ ground states was calculated and compared with predictions of a superposition model.

  3. Charge and spin fluctuations in the density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Gyoerffy, B.L.; Barbieri, A. (Bristol Univ. (UK). H.H. Wills Physics Lab.); Staunton, J.B. (Warwick Univ., Coventry (UK). Dept. of Physics); Shelton, W.A.; Stocks, G.M. (Oak Ridge National Lab., TN (USA))

    1990-01-01

    We introduce a conceptual framework which allow us to treat charge and spin fluctuations about the Local density Approximation (LDA) to the Density Functional Theory (DFT). We illustrate the approach by explicit study of the Disordered Local Moment (DLM) state in Fe above the Curie Temperature {Tc} and the Mott insulating state in MnO. 27 refs., 6 figs.

  4. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D.

    2016-01-01

    Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...

  5. Applications and validations of the Minnesota density functionals

    Science.gov (United States)

    Zhao, Yan; Truhlar, Donald G.

    2011-01-01

    We discuss and review selected recent applications and validations of the Minnesota density functionals, especially the M06 family, emphasizing nanochemistry, organic, inorganic, and biological chemistry, and catalysis and highlighting the broad accuracy of these functionals as compared to previous popular functionals for thermochemistry, kinetics, and noncovalent interactions.

  6. Density Functional Calculations for the Neutron Star Matter at Subnormal Density

    Science.gov (United States)

    Kashiwaba, Yu; Nakatsukasa, Takashi

    The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

  7. Active Noise Control Using a Functional Link Artificial Neural Network with the Simultaneous Perturbation Learning Rule

    Directory of Open Access Journals (Sweden)

    Ya-li Zhou

    2009-01-01

    Full Text Available In practical active noise control (ANC systems, the primary path and the secondary path may be nonlinear and time-varying. It has been reported that the linear techniques used to control such ANC systems exhibit degradation in performance. In addition, the actuators of an ANC system very often have nonminimum-phase response. A linear controller under such situations yields poor performance. A novel functional link artificial neural network (FLANN-based simultaneous perturbation stochastic approximation (SPSA algorithm, which functions as a nonlinear mode-free (MF controller, is proposed in this paper. Computer simulations have been carried out to demonstrate that the proposed algorithm outperforms the standard filtered-x least mean square (FXLMS algorithm, and performs better than the recently proposed filtered-s least mean square (FSLMS algorithm when the secondary path is time-varying. This observation implies that the SPSA-based MF controller can eliminate the need of the modeling of the secondary path for the ANC system.

  8. Reflection-asymmetric nuclear deformations within the Density Functional Theory

    CERN Document Server

    Olsen, E; Nazarewicz, W; Stoitsov, M; 10.1088/1742-6596/402/1/012034

    2013-01-01

    Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an approximate second-order gradient to solve the Hartree-Fock-Bogoliubov equations of superconducting DFT with the quasi-local Skyrme energy density functionals. Illustrative calculations are carried out for even-even isotopes of radium and thorium.

  9. Density Functional Theory with Dissipation: Transport through Single Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Kieron Burke

    2012-04-30

    A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.

  10. Common and Distinct Amygdala-Function Perturbations in Depressed vs Anxious Adolescents

    Science.gov (United States)

    Beesdo, Katja; Lau, Jennifer Y. F.; Guyer, Amanda E.; McClure-Tone, Erin B.; Monk, Christopher S.; Nelson, Eric E.; Fromm, Stephen J.; Goldwin, Michelle A.; Wittchen, Hans-Ulrich; Leibenluft, Ellen; Ernst, Monique; Pine, Daniel S.

    2010-01-01

    Context Few studies directly compare amygdala function in depressive and anxiety disorders. Data from longitudinal research emphasize the need for such studies in adolescents. Objective To compare amygdala response to varying attention and emotion conditions among adolescents with major depressive disorder (MDD) or anxiety disorders, relative to adolescents with no psychopathology. Design Case-control study. Setting Government clinical research institute. Participants Eighty-seven adolescents matched on age, sex, intelligence, and social class: 26 with MDD (14 with and 12 without anxiety disorders), 16 with anxiety disorders but no depression, and 45 without psychopathology. Main Outcome Measures Blood oxygen level–dependent signal in the amygdala, measured by means of event-related functional magnetic resonance imaging. During imaging, participants viewed facial expressions (neutral, fearful, angry, and happy) while attention was constrained (afraid, hostility, and nose-width ratings) or unconstrained (passive viewing). Results Left and right amygdala activation differed as a function of diagnosis, facial expression, and attention condition both when patients with comorbid MDD and anxiety were included and when they were excluded (group × emotion × attention interactions, P≤.03). Focusing on fearful face–viewing events, patients with anxiety and those with MDD both differed in amygdala responses from healthy participants and from each other during passive viewing. However, both MDD and anxiety groups, relative to healthy participants, exhibited similar signs of amygdala hyperactivation to fearful faces when subjectively experienced fear was rated. Conclusions Adolescent MDD and anxiety disorders exhibit common and distinct functional neural correlates during face processing. Attention modulates the degree to which common or distinct amygdala perturbations manifest in these patient groups, relative to healthy peers. PMID:19255377

  11. Impact of ATLAS Data on Parton Density Functions

    CERN Document Server

    Newman, PR; The ATLAS collaboration

    2014-01-01

    Various measurements provided by the ATLAS collaboration have significant impact on parton density functions. The production of W and Z bosons inclusively or in association with charm-quark have are found to constraint the strange-quark density at medium and low Bjorken-x. Multi-Jet and photon production processes show impact on the gluon density. Off-resonance Drell Yan production at large lepton pair masses may be used to constrain anti-quark density at high x. A qualitative comparison of the ATLAS measurements to predictions based on different PDFs is presented.

  12. Basis convergence of range-separated density-functional theory

    CERN Document Server

    Franck, Odile; Luppi, Eleonora; Toulouse, Julien

    2014-01-01

    Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components, and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whe...

  13. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

    Energy Technology Data Exchange (ETDEWEB)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurelien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  14. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

    Science.gov (United States)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  15. Linear response of homogeneous nuclear matter with energy density functionals

    Energy Technology Data Exchange (ETDEWEB)

    Pastore, A. [Institut d’Astronomie et d’Astrophysique, CP 226, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Davesne, D., E-mail: davesne@ipnl.in2p3.fr [Institut de Physique Nucléaire de Lyon, CNRS-IN2P3, UMR 5822, Université Lyon 1, F-69622 Villeurbanne (France); Navarro, J. [IFIC (CSIC University of Valencia), Apdo. Postal 22085, E-46071 Valencia (Spain)

    2015-03-01

    Response functions of infinite nuclear matter with arbitrary isospin asymmetry are studied in the framework of the random phase approximation. The residual interaction is derived from a general nuclear Skyrme energy density functional. Besides the usual central, spin–orbit and tensor terms it could also include other components as new density-dependent terms or three-body terms. Algebraic expressions for the response functions are obtained from the Bethe–Salpeter equation for the particle–hole propagator. Applications to symmetric nuclear matter, pure neutron matter and asymmetric nuclear matter are presented and discussed. Spin–isospin strength functions are analyzed for varying conditions of density, momentum transfer, isospin asymmetry, and temperature for some representative Skyrme functionals. Particular attention is paid to the discussion of instabilities, either real or unphysical, which could manifest in finite nuclei.

  16. Inclusion of Dispersion Effects in Density Functional Theory

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas

    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...... and benchmarking of a new van der Waals density functional, and iii) the application of the newly developed functional to CO desorption from Ru(0001). The effect of van der Waals interactions in water was studied by performing ab initio molecular dynamics simulations using PBE and the two recent van der Waals...... density functionals optPBE-vdW and vdW-DF2 with identical computational setup. The two van der Waals functionals have been found to give excellent descriptions of the constituents of water (e.g., water dimers and hexamers). Including van der Waals interactions gives a softer water structure as seen from...

  17. Introduction to Classical Density Functional Theory by Computational Experiment

    CERN Document Server

    Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

    2014-01-01

    We present here an introductory practical course to classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely largely on nonintuitive abstract concepts and applied mathematics. They are nevertheless a powerful tool and an active field of research in physics and chemistry that led to the 1998 Nobel prize in chemistry. We here illustrate the DFT in its most mathematically simple and yet physically relevant form: the classical density functional theory of an ideal fluid in an external field, as applied to the prediction of the structure of liquid neon at the molecular scale. This introductory course is built around the production of a cDFT code written by students using the Mathematica language. In this way, they are brought to deal with (i) the cDFT theory itself, (ii) some basic concepts around the statistical mechanics of simple fluids, (iii) the underlying mathematical and numerical problem of functional minimization, and (iv) a functional programming languag...

  18. Sloppy nuclear energy density functionals: effective model reduction

    CERN Document Server

    Niksic, Tamara

    2016-01-01

    Concepts from information geometry are used to analyse parameter sensitivity for a nuclear energy density functional, representative of a class of semi-empirical functionals that start from a microscopically motivated ansatz for the density dependence of the energy of a system of protons and neutrons. It is shown that such functionals are sloppy, characterized by an exponential range of sensitivity to parameter variations. Responsive to only a few stiff parameter combinations, they exhibit an exponential decrease of sensitivity to variations of the remaining soft parameters. By interpreting the space of model predictions as a manifold embedded in the data space, with the parameters of the functional as coordinates on the manifold, it is also shown that the exponential distribution of model manifold widths corresponds to the distribution of parameter sensitivity. Using the Manifold Boundary Approximation Method, we illustrate how to systematically construct effective nuclear density functionals of successively...

  19. Density functionals and dimensional renormalization for an exactly solvable model

    Science.gov (United States)

    Kais, S.; Herschbach, D. R.; Handy, N. C.; Murray, C. W.; Laming, G. J.

    1993-07-01

    We treat an analytically solvable version of the ``Hooke's Law'' model for a two-electron atom, in which the electron-electron repulsion is Coulombic but the electron-nucleus attraction is replaced by a harmonic oscillator potential. Exact expressions are obtained for the ground-state wave function and electron density, the Hartree-Fock solution, the correlation energy, the Kohn-Sham orbital, and, by inversion, the exchange and correlation functionals. These functionals pertain to the ``intermediate'' density regime (rs≥1.4) for an electron gas. As a test of customary approximations employed in density functional theory, we compare our exact density, exchange, and correlation potentials and energies with results from two approximations. These use Becke's exchange functional and either the Lee-Yang-Parr or the Perdew correlation functional. Both approximations yield rather good results for the density and the exchange and correlation energies, but both deviate markedly from the exact exchange and correlation potentials. We also compare properties of the Hooke's Law model with those of two-electron atoms, including the large dimension limit. A renormalization procedure applied to this very simple limit yields correlation energies as good as those obtained from the approximate functionals, for both the model and actual atoms.

  20. The Role of the Basis Set: Assessing Density Functional Theory

    CERN Document Server

    Boese, A D; Handy, N C; Martin, Jan M. L.; Handy, Nicholas C.

    2003-01-01

    When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

  1. Nucleation for Lennard-Jones Fluid by Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    FU Dong

    2005-01-01

    @@ A non-mean field density functional theory is employed to investigate the vapour-liquid nucleation. The excess Helmholtz free energy functional is formulated in terms of a local density approximation for short ranged repulsion and a density-gradient expansion for long-ranged attractions. An analytical expression for the direct correlation function of a Lennard-Jones fluid is utilized to take into account the effect of long-ranged attractions on intermolecular correlations. With the predicted bulk properties and surface tension as input, the nucleation properties including density profile, work of formation and number of particles at the reduced temperatures T* = 0.694 and 0.741 are inuestigated. The obtained number of particles in the critical nucleus agrees well with the simulation data.

  2. Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

    Directory of Open Access Journals (Sweden)

    Jacky Even

    2014-01-01

    Full Text Available Potentialities of density functional theory (DFT based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional perturbation theory are also reviewed in the context of issues relevant to photovoltaic technologies.

  3. Perturbational analysis of plasmon decay in jellium

    Science.gov (United States)

    Bachlechner, Martina E.; Macke, Wilhelm; Miesenböck, Helga M.; Schinner, Andreas

    1991-02-01

    Plasmon damping in the three-dimensional homogeneous electron gas is investigated within second order perturbation theory for the density-density response function. The equivalence of several existing approaches that take into account lowest order two-pair excitations is shown explicitly. Finally, a complete Monte-Carlo analysis of the multi-dimensional integrals for the dielectric function is made for arbitrary densities.

  4. Spectrally negative Levy processes perturbed by functionals of their running supremum

    CERN Document Server

    Kyprianou, Andreas E

    2012-01-01

    In the setting of the classical Cramer-Lundberg risk insurance model, Albrecher and Hipp (2007) introduced the idea of tax payments. More precisely, if $X = \\{X_t : t\\geq 0\\}$ represents the Cramer-Lundberg process and, for all $t\\geq 0$, $S_t = \\sup_{s\\leq t}X_s$, then Albrecher and Hipp (2007) study $X_t - \\gamma S_t$, $t\\geq 0$, where $\\gamma\\in(0,1)$ is the rate at which tax is paid. This model has been generalised to the setting that $X$ is a spectrally negative L\\'evy process by Albrecher et al. \\cite{albr_ren_zhou}. Finally Kyprianou and Zhou (2009) extend this model further by allowing the rate at which tax is paid with respect to the process $S = \\{S_t : t\\geq 0\\}$ to vary as a function of the current value of $S$. Specifically, they consider the so-called perturbed spectrally negative Levy process, \\[ U_t=X_t-\\int_{(0,t]}\\gamma(S_u)\\,{\\rm d} S_u,\\qquad t\\geq 0, \\] under the assumptions $\\gamma :[0,\\infty)\\rightarrow [0,1)$ and $\\int_0^\\infty (1-\\gamma(s)){\\rm d}s =\\infty$. In this article we show th...

  5. Specification of Density Functional Approximation by Radial Distribution Function of Bulk Fluid

    Institute of Scientific and Technical Information of China (English)

    ZHOUShi-Qi

    2002-01-01

    A systematic methodology is proposed to deal with the weighted density approximation version of classical density functional theory by employing the knowledge of radial distribution function of bulk fluid.The present methodology results from the concept of universality of the free energy density functional combined with the test particle method.It is shown that the new method is very accurate for the predictions of density distribution of a hard sphere fluid at different confining geometries.The physical foundation of the present methodology is also applied to the quantum density functional theory.

  6. Basis convergence of range-separated density-functional theory.

    Science.gov (United States)

    Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

    2015-02-21

    Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

  7. 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.

  8. 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...

  9. Wigner Function of Density Operator for Negative Binomial Distribution

    Institute of Scientific and Technical Information of China (English)

    HE Min-Hua; XU Xing-Lei; ZHANG Duan-Ming; LI Hong-Qi; PAN Gui-Jun; YIN Yan-Ping; CHEN Zhi-Yuan

    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.

  10. Density Functional Theory for General Hard-Core Lattice Gases

    Science.gov (United States)

    Lafuente, Luis; Cuesta, José A.

    2004-09-01

    We put forward a general procedure to obtain an approximate free-energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice, or the dimension of the system. The procedure is conceptually very simple and recovers effortlessly previous results for some particular systems. Also, the obtained density functionals belong to the class of fundamental measure functionals and, therefore, are always consistent through dimensional reduction. We discuss possible extensions of this method to account for attractive lattice models.

  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. Density functional for ternary non-additive hard sphere mixtures.

    Science.gov (United States)

    Schmidt, Matthias

    2011-10-19

    Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the previously given theory for binary non-additive mixtures. The diagrammatic structure of the spatial integrals in both functionals is of star-like (or tree-like) topology. The ternary diagrams possess a higher degree of complexity than the binary diagrams. Results for partial pair correlation functions, obtained via the Ornstein-Zernike route from the second functional derivatives of the excess free energy functional, agree well with Monte Carlo simulation data. © 2011 IOP Publishing Ltd

  13. Ion relaxation processes in the heliospheric interface: how perturbed are ion distribution functions?

    Science.gov (United States)

    Chashei, I. V.; Fahr, H. J.

    Charge-exchange processes between interstellar H-/O-atoms and protons of the bulk of the interstellar plasma flow downstream of the outer bowshock in the heliospheric interface induce secondary ions leading to non-relaxated velocity distribution functions. The relaxation of these freshly induced ions towards an equilibrium distribution occurs due to Coulomb interactions and wave-particle interactions with the background turbulence. Since Coulomb interactions are of low relevance, we study here in detail the effect of wave-particle interactions. To find the turbulence levels in the interface we consider the MHD-wave transformation at the outer shock surface between the interface and the local interstellar plasma. The turbulence in the outer interface region is shown to be dominated by incompressible Alfvén waves both for cases of quasiparallel and quasiperpendicular shocks. Also we show that waves propagating towards the shock are more intensive than those propagating away from it. The level of Alfvén turbulence in the interface is estimated using the recent data on local interstellar turbulence deduced from observations of interstellar scintillations of distant radiosources. Two proton relaxation processes are considered: quasilinear resonant interactions with Alfvén waves and non-linear self-induced wave-particle scattering. The corresponding diffusion coefficients are estimated, and typical time periods for protons and oxygen ions relaxation are shown to be of the same order of magnitude as H-/O-atoms passage time over the extent of the interface. This indicates that perturbed ion distribution functions must be expected there.

  14. Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, DaDi [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zheng, Xiao, E-mail: xz58@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Li, Chen [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China)

    2015-04-21

    We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scaling correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.

  15. Analysis of Vibration Mode for H2+F→HF+H Reaction Mechanism: Density functional Theory Calculation

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Three density functional theory methods (DFT) have been used to investigate the H2+F?HF+H reaction comparing with the Hartree-Fock method and Moller-Plesset (MP2) perturbation theory method. Through the analysis of the vibrational mode and vibrational frequency in the reaction process, the reaction mechanism has been discussed. The activation energy, the reorganization energy and rate constant of the ET reaction are calculated at semi-quantitative level.

  16. Evolution of Small Scale Density Perturbations of Plasma and Charged Aerosol Particles in Polar Mesospheric Summer Echoes (PMSE) Layers%Evolution of Small Scale Density Perturbations of Plasma and Charged Aerosol Particles in Polar Mesospheric Summer Echoes (PMSE) Layers

    Institute of Scientific and Technical Information of China (English)

    胡祖权; 陈银华; 郑聚高; 刘昊; 郁明阳; 吴剑

    2011-01-01

    Time evolution of ionospheric D-region plasmas including the perturbations of electrons and charged aerosol particles is investigated under the conditions of polar mesosphere summer echoes (PMSE). It is shown that the time scale of decay of the electron density is in the order of an hour under typical PMSE conditions, in the majority of cases, the electron density is anticorrelated to the ion density, except that the radius of aerosol particles is greater than 50 nm. Also, the evolutions under varied parameters, such as the amplitude and width of perturbation, the aerosol particle radius, and the altitude of the PMSE occurrence are investigated. The obtained results are useful for interpreting the experimental observations.

  17. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.

    Science.gov (United States)

    Ren, Haisheng; Provorse, Makenzie R; Bao, Peng; Qu, Zexing; Gao, Jiali

    2016-06-16

    Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.

  18. Nuclear Energy Density Functionals: What do we really know?

    CERN Document Server

    Bulgac, Aurel; Jin, Shi

    2015-01-01

    We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\\"acker mass formula, while also describing density structures (charge radii, neutron skins etc.) and time-dependent phenomena (induced fission, giant resonances, low energy nuclear collisions, etc.). The 4 significant parameters are necessary to describe bulk nuclear properties (binding energies and charge radii); an additional 2 to 3 parameters have little influence on the bulk nuclear properties, but allow independent control of the density dependence of the symmetry energy and isovector excitations, in particular the Thomas-Reiche-Kuhn sum rule. This Hohenberg-Kohn-style of density functional theory successfully realizes Weizs\\"acker's ideas and provides a computationally tractable model for a variety of static nuclear properties and dynamics, from finite nuclei to neutron stars, where...

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

    Institute of Scientific and Technical Information of China (English)

    Wang Feng(王锋); Zhang Feng-Shou(张丰收); Eric Suraud

    2003-01-01

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

  20. Density functional calculations of spin-wave dispersion curves.

    Science.gov (United States)

    Kleinman, Leonard; Niu, Qian

    1998-03-01

    Extending the density functional method of Kubler et al( J. Kubler et al, J. Phys. F 18, 469 (1983) and J. Phys. Condens. Matter 1, 8155 (1989). ) for calcuating spin density wave ground states (but not making their atomic sphere approximation which requires a constant spin polarization direction in each WS sphere) we dicuss the calculation of frozen spin-wave eigenfunctions and their total energies. From these and the results of Niu's talk, we describe the calculation of spin-wave frequencies.

  1. 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.

  2. A Probability Density Function for Neutrino Masses and Mixings

    CERN Document Server

    Fortin, Jean-François; Marleau, Luc

    2016-01-01

    The anarchy principle leading to the see-saw ensemble is studied analytically with the usual tools of random matrix theory. The probability density function for the see-saw ensemble of $N\\times N$ matrices is obtained in terms of a multidimensional integral. This integral involves all light neutrino masses, leading to a complicated probability density function. It is shown that the probability density function for the neutrino mixing angles and phases is the appropriate Haar measure. The decoupling of the light neutrino masses and neutrino mixings implies no correlation between the neutrino mass eigenstates and the neutrino mixing matrix, in contradiction with observations but in agreement with some of the claims found in the literature.

  3. Probability density function for neutrino masses and mixings

    Science.gov (United States)

    Fortin, Jean-François; Giasson, Nicolas; Marleau, Luc

    2016-12-01

    The anarchy principle leading to the seesaw ensemble is studied analytically with the usual tools of random matrix theory. The probability density function for the seesaw ensemble of N ×N matrices is obtained in terms of a multidimensional integral. This integral involves all light neutrino masses, leading to a complicated probability density function. It is shown that the probability density function for the neutrino mixing angles and phases is the appropriate Haar measure. The decoupling of the light neutrino masses and neutrino mixings implies no correlation between the neutrino mass eigenstates and the neutrino mixing matrix and leads to a loss of predictive power when comparing with observations. This decoupling is in agreement with some of the claims found in the literature.

  4. Nuclear energy density functional inspired by an effective field theory

    CERN Document Server

    Papakonstantinou, Panagiota; Lim, Yeunhwan; Hyun, Chang Ho

    2016-01-01

    Inspired by an effective field theory (EFT) for Fermi systems, we write the nuclear energy density functional (EDF) as an expansion in powers of the Fermi momentum $k_F$, or the cubic root of the density $\\rho^{1/3}$. With the help of pseudodata from microscopic calculations we fit the coefficients of the functional within a wide range of densities relevant for nuclei and neutron stars. The functional already at low order can reproduce known or adopted values of nuclear matter near saturation, a range of existing microscopic results on asymmetric matter, and a neutron-star mass-radius relation consistent with observations. Our approach leads to a transparent expansion of Skyrme-type EDFs and opens up many possibilities for future explorations in nuclei and homogeneous matter.

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

    NARCIS (Netherlands)

    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

  6. Multireference spin-adapted variant of density functional theory.

    Science.gov (United States)

    Khait, Yuriy G; Hoffmann, Mark R

    2004-03-15

    A new Kohn-Sham formalism is developed for studying the lowest molecular electronic states of given space and spin symmetry whose densities are represented by weighted sums of several reference configurations. Unlike standard spin-density functional theory, the new formalism uses total spin conserving spin-density operators and spin-invariant density matrices so that the method is fully spin-adapted and solves the so-called spin-symmetry dilemma. The formalism permits the use of an arbitrary set of reference (noninteracting) configurations with any number of open shells. It is shown that the requirement of degeneracy of the total noninteracting energies of the reference configurations (or configuration state functions) is equivalent to the stationary condition of the exact energy relative to the weights of the configurations (or configuration state functions). Consequently, at any molecular geometry, the weights can be determined by minimization of the energy, and, for given reference weights, the Kohn-Sham orbitals can be determined. From this viewpoint, the developed theory can be interpreted as an analog of the multiconfiguration self-consistent field approach within density functional theory.

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

    Science.gov (United States)

    Pernal, Katarzyna

    2012-05-14

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

  8. Exploration of a modified density dependence in the Skyrme functional

    CERN Document Server

    Erler, J; Reinhard, P -G

    2010-01-01

    A variant of the basic Skyrme-Hartree-Fock (SHF) functional is considered dealing with a new form of density dependence. It employs only integer powers and thus will allow a more sound basis for projection schemes (particle number, angular momentum). We optimize the new functional with exactly the same adjustment strategy as used in an earlier study with a standard Skyrme functional. This allows direct comparisons of the performance of the new functional relative to the standard one. We discuss various observables: bulk properties of finite nuclei, nuclear matter, giant resonances, super-heavy elements, and energy systematics. The new functional performs at least as well as the standard one, but offers a wider range of applicability (e.g. for projection) and more flexibility in the regime of high densities.

  9. Choosing a density functional for static molecular polarizabilities

    CERN Document Server

    Wu, Taozhe; Thakkar, Ajit J

    2015-01-01

    Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur, chlorine, and bromine atoms. They range in size from triatomics to 14 atoms. The Hartree-Fock and 2nd-order M{\\o}ller-Plesset methods and 34 density functionals, including local functionals, global hybrid functionals, and range-separated functionals of the long-range-corrected and screened-exchange varieties, are tested against this data set. On the basis of the test results, detailed recommendations are made for selecting density functionals for polarizability computations on relatively small organic molecules.

  10. Probability distribution functions in the finite density lattice QCD

    CERN Document Server

    Ejiri, S; Aoki, S; Kanaya, K; Saito, H; Hatsuda, T; Ohno, H; Umeda, T

    2012-01-01

    We study the phase structure of QCD at high temperature and density by lattice QCD simulations adopting a histogram method. We try to solve the problems which arise in the numerical study of the finite density QCD, focusing on the probability distribution function (histogram). As a first step, we investigate the quark mass dependence and the chemical potential dependence of the probability distribution function as a function of the Polyakov loop when all quark masses are sufficiently large, and study the properties of the distribution function. The effect from the complex phase of the quark determinant is estimated explicitly. The shape of the distribution function changes with the quark mass and the chemical potential. Through the shape of the distribution, the critical surface which separates the first order transition and crossover regions in the heavy quark region is determined for the 2+1-flavor case.

  11. Crystallization induced by multiple seeds: dynamical density functional approach.

    Science.gov (United States)

    Neuhaus, T; Schmiedeberg, M; Löwen, H

    2013-12-01

    Using microscopic dynamical density functional theory, we calculate the dynamical formation of polycrystals by following the crystal growth around multiple crystalline seeds imposed to an undercooled fluid. Depending on the undercooling and the size ratio as well as the relative crystal orientation of two neighboring seeds, three possibilities of the final state emerge, namely no crystallization at all, formation of a monocrystal, or two crystallites separated by a curved grain boundary. Our results, which are obtained for two-dimensional hard disk systems using a fundamental-measure density functional, shed new light on the particle-resolved structure and growth of polycrystalline material in general.

  12. Specification of Density Functional Approximation by Radial Distribution Function of Bulk Fluid

    Institute of Scientific and Technical Information of China (English)

    ZHOU Shi-Qi

    2002-01-01

    A systematic methodology is proposed to deal with the weighted density approximation version of clas-sical density functional theory by employing the knowledge of radial distribution function of bulk fluid. The presentmethodology results from the concept of universality of the free energy density functional combined with the test particlemethod. It is shown that the new method is very accurate for the predictions of density distribution ofa hard sphere fluidat different confining geometries. The physical foundation of the present methodology is also applied to the quantumdensity functional theory.

  13. Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

  14. Dynamics of localized particles from density functional theory

    Science.gov (United States)

    Reinhardt, J.; Brader, J. M.

    2012-01-01

    A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free-energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard rods as a model system, we analyze the validity of this key assumption and show that unphysical self-interactions of the tagged particle density fields, arising from coupling to a particle reservoir, are responsible for the excessively fast relaxation predicted by the theory. Moreover, our findings suggest that even employing a canonical functional would not lead to an improvement for many-particle systems, if only the total density is considered. We present several possible schemes to suppress these effects by incorporating tagged densities. When applied to confined systems, we demonstrate, using a simple example, that DDFT necessarily leads to delocalized tagged particle density distributions, which do not respect the fundamental geometrical constraints apparent in Brownian dynamics simulation data. The implication of these results for possible applications of DDFT to treat the glass transition are discussed.

  15. Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

    CERN Document Server

    Scherrer, Arne; Sebastiani, Daniel; Gross, E K U; Vuilleumier, Rodolphe

    2015-01-01

    The nuclear velocity perturbation current-density theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction terms to the Born-Oppenheimer (BO) form of the molecular wave function, similarly to the complete-adiabatic approximation. The corrections depend on a small parameter that, in a classical treatment of the nuclei, is identified as the nuclear velocity. Apart from proposing a rigorous basis for the NVPT, we show that the rotational strength, related to the intensity of the VCD signal, contain a new contribution beyond-BO that can be evaluated with the NVPT and that only arises when the exact factorization approach is employed. Numerical results are presented for chiral and non-chiral systems to test the validity of the approach.

  16. 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...... in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find...

  17. 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...... against 51 experimental bond enthalpies of AuX systems and seven additional polyatomic and cationic molecules. Twelve density functionals were tested, covering meta functionals, hybrids with variable HF exchange, double-hybrid, dispersion-corrected, and nonhybrid GGA functionals. The defined benchmark...... bonds between gold and noble gases. Zero-point vibrational corrections are relatively small for Au-X bonds, ∼ 11-12 kJ/mol except for Au-H bonds. Dispersion typically provides ∼5 kJ/mol of the total bond enthalpy but grows with system size and is 10 kJ/mol for AuXe and AuKr. HF exchange and LYP...

  18. Density-based mixing parameter for hybrid functionals

    Science.gov (United States)

    Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.; Reining, Lucia; Botti, Silvana

    2011-01-01

    A very popular ab initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of the Fock exchange with DFT functionals. In spite of its success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This approach is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of the structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.

  19. 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......-particle eigenstates can be expanded on a real space grid or in atomic-orbital basis for increased efficiency. The exchange-correlation kernel is treated at the level of the adiabatic local density approximation (ALDA) and crystal local field effects are included. The calculated static and dynamical dielectric...... 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...

  20. Efficient Diffuse Basis Sets for Density Functional Theory.

    Science.gov (United States)

    Papajak, Ewa; Truhlar, Donald G

    2010-03-09

    Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x = D, T, Q, ..., yields the previously proposed "minimally augmented" basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.

  1. Clustering and pasta phases in nuclear density functional theory

    CERN Document Server

    Schuetrumpf, Bastian; Nazarewicz, Witold

    2016-01-01

    Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the nuclear interaction. An attractive feature of nuclear DFT is that it can be applied to both finite nuclei and pasta phases appearing in the inner crust of neutron stars. While nuclear pasta clusters in a neutron star can be easily characterized through their density distributions, the level of clustering of nucleons in a nucleus can often be difficult to assess. To this end, we use the concept of nucleonic localization. We demonstrate that the localization measure provides us with fingerprints of clusters in light and heavy nuclei, including fissioning systems. Furthermore we investigate the rod-like pasta phase using twist-averaged boundary conditions, which enable calculations in finite volumes accessible by state of the art DFT solvers.

  2. Double-hybrid density-functional theory made rigorous

    CERN Document Server

    Sharkas, Kamal; Savin, Andreas

    2010-01-01

    We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to an one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported.

  3. Relativistic density functional theory for finite nuclei and neutron stars

    CERN Document Server

    Piekarewicz, J

    2015-01-01

    The main goal of the present contribution is a pedagogical introduction to the fascinating world of neutron stars by relying on relativistic density functional theory. Density functional theory provides a powerful--and perhaps unique--framework for the calculation of both the properties of finite nuclei and neutron stars. Given the enormous densities that may be reached in the core of neutron stars, it is essential that such theoretical framework incorporates from the outset the basic principles of Lorentz covariance and special relativity. After a brief historical perspective, we present the necessary details required to compute the equation of state of dense, neutron-rich matter. As the equation of state is all that is needed to compute the structure of neutron stars, we discuss how nuclear physics--particularly certain kind of laboratory experiments--can provide significant constrains on the behavior of neutron-rich matter.

  4. Neutron skin uncertainties of Skyrme energy density functionals

    CERN Document Server

    Kortelainen, M; Nazarewicz, W; Birge, N; Gao, Y; Olsen, E

    2013-01-01

    Background: Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry energy that characterizes the equation of state of neutron-rich matter. A rich worldwide experimental program involving studies with rare isotopes, parity violating electron scattering, and astronomical observations is devoted to pinning down the isovector sector of nuclear models. Purpose: We assess the theoretical systematic and statistical uncertainties of neutron-skin thickness and relate them to the equation of state of nuclear matter, and in particular to nuclear symmetry energy parameters. Methods: We use the nuclear superfluid Density Functional Theory with several Skyrme energy density functionals and density dependent pairing. To evaluate statistical errors and their budget, we employ the statistical covariance technique. Results: We find that the errors on neutron s...

  5. Probability density functions of instantaneous Stokes parameters on weak scattering

    Science.gov (United States)

    Chen, Xi; Korotkova, Olga

    2017-10-01

    The single-point probability density functions (PDF) of the instantaneous Stokes parameters of a polarized plane-wave light field scattered from a three-dimensional, statistically stationary, weak medium with Gaussian statistics and Gaussian correlation function have been studied for the first time. Apart from the scattering geometry the PDF distributions of the scattered light have been related to the illumination's polarization state and the correlation properties of the medium.

  6. Is Density Functional Theory adequate for quantum transport?

    Science.gov (United States)

    Burke, Kieron

    2007-03-01

    Density functional calculations for the electronic conductance of single molecules attached to leads are now common. I'll examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, XC corrections to the current are missed by the standard methodology. Finally, I will compare and contrast several new methodologies that go beyond the present standard approach of applying the Landauer formula to ground-state DFT. Self-interaction errors in density functional calculations of electronictransport, C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. 95, 146402 (2005) The Dramatic Role of the Exchange-Correlation Potential in ab initio Electron Transport Calculations, S-H. Ke, H.U. Baranger, and W. Yang, cond-mat/0609367. Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula, M. Koentopp, K. Burke, and F. Evers, Phys. Rev. B Rapid Comm., 73, 121403 (2006). Density Functional Theory of the Electrical Conductivity of Molecular Devices, K. Burke, Roberto Car, and Ralph Gebauer, Phys. Rev. Lett. 94, 146803 (2005). Density functional calculations of nanoscale conductance, Connie Chang, Max Koentopp, Kieron Burke, and Roberto Car, in prep.

  7. Effective Maxwell Equations from Time-dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    Weinan E; Jianfeng LU; Xu YANG

    2011-01-01

    The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

  8. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

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

    2006-01-01

    amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity...

  9. Implementation Strategies for Orbital-dependent Density Functionals

    Science.gov (United States)

    Bento, Marsal E.; Vieira, Daniel

    2016-12-01

    The development of density functional theory (DFT) has been focused primarily on two main pillars: (1) the pursuit of more accurate exchange-correlation (XC) density functionals; (2) the feasibility of computational implementation when dealing with many-body systems. In this context, this work is aimed on using one-dimensional quantum systems as theoretical laboratories to investigate the implementation of orbital functionals (OFs) of density. By definition, OFs are those which depend only implicitly on the density, via an explicit formulation in terms of Kohn-Sham orbitals. Typical examples are the XC functionals arising from the Perdew-Zunger self-interaction correction (PZSIC). Formally, via Kohn-Sham equations, the implementation of OFs must be performed by means of the optimized effective potential method (OEP), which is known by requiring an excessive computational effort even when dealing with few electrons systems. Here, we proceed a systematical investigation aiming to simplify or avoid the OEP procedure, taking as reference the implementation of the PZSIC correction applied to one-dimensional Hubbard chains.

  10. Equilibrium time correlation functions in the low density limit

    NARCIS (Netherlands)

    Beijeren, H. van; Lanford, O.E.; Lebowitz, J.L.; Spohn, H.

    1980-01-01

    We consider a system of hard spheres in thermal equilibrium. Using Lanford's result about the convergence of the solutions of the BBGKY hierarchy to the solutions of the Boltzmann hierarchy, we show that in the low-density limit (Boltzmann-Grad limit): (i) the total time correlation function is

  11. Orbital-Free Density Functional Theory for Molecular Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    Huajie Chen; Aihui Zhou

    2008-01-01

    We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.

  12. Exact ensemble density-functional theory for excited states

    CERN Document Server

    Yang, Zeng-hui; Pribram-Jones, Aurora; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) of excited states from the ground and excited states of helium. The exchange-correlation potential is compared with current approximations, which miss prominent features. The ensemble derivative discontinuity is tested, and the virial theorem is proven and illustrated.

  13. Reproducibility in density functional theory calculations of solids

    DEFF Research Database (Denmark)

    Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn

    2016-01-01

    The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We r...

  14. Implementation Strategies for Orbital-dependent Density Functionals

    Science.gov (United States)

    Bento, Marsal E.; Vieira, Daniel

    2016-10-01

    The development of density functional theory (DFT) has been focused primarily on two main pillars: (1) the pursuit of more accurate exchange-correlation (XC) density functionals; (2) the feasibility of computational implementation when dealing with many-body systems. In this context, this work is aimed on using one-dimensional quantum systems as theoretical laboratories to investigate the implementation of orbital functionals (OFs) of density. By definition, OFs are those which depend only implicitly on the density, via an explicit formulation in terms of Kohn-Sham orbitals. Typical examples are the XC functionals arising from the Perdew-Zunger self-interaction correction (PZSIC). Formally, via Kohn-Sham equations, the implementation of OFs must be performed by means of the optimized effective potential method (OEP), which is known by requiring an excessive computational effort even when dealing with few electrons systems. Here, we proceed a systematical investigation aiming to simplify or avoid the OEP procedure, taking as reference the implementation of the PZSIC correction applied to one-dimensional Hubbard chains.

  15. Linear-response thermal time-dependent density functional theory

    CERN Document Server

    Pribram-Jones, Aurora; Burke, Kieron

    2015-01-01

    The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation (XC) approximations.

  16. Density functional theory is straying from the path toward the exact functional.

    Science.gov (United States)

    Medvedev, Michael G; Bushmarinov, Ivan S; Sun, Jianwei; Perdew, John P; Lyssenko, Konstantin A

    2017-01-06

    The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting. Copyright © 2017, American Association for the Advancement of Science.

  17. Network analysis of temporal functionalities of the gut induced by perturbations in new-born piglets

    NARCIS (Netherlands)

    Benis, N.; Schokker, D.; Suarez Diez, M.; Martins dos Santos, V.A.P.; Smidt, H.; Smits, M.A.

    2015-01-01

    Background Evidence is accumulating that perturbation of early life microbial colonization of the gut induces long-lasting adverse health effects in individuals. Understanding the mechanisms behind these effects will facilitate modulation of intestinal health. The objective of this study was to iden

  18. Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

    Science.gov (United States)

    Tran, Fabien; Blaha, Peter

    2017-05-04

    Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

  19. The stability of a predator-prey system with linear mass-action functional response perturbed by white noise.

    Science.gov (United States)

    Zhang, Qiumei; Wen, Xiangdan; Jiang, Daqing; Liu, Zhenwen

    The present paper deals with the problem of an ecoepidemiological model with linear mass-action functional response perturbed by white noise. The essential mathematical features are analyzed with the help of the stochastic stability, its long time behavior around the equilibrium of deterministic ecoepidemiological model, and the stochastic asymptotic stability by Lyapunov analysis methods. Numerical simulations for a hypothetical set of parameter values are presented to illustrate the analytical findings.

  20. 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.

  1. Thermodynamic extension of density-functional theory. II. Finite-temperature ensemble spin-density functional theory

    CERN Document Server

    Balawender, Robert

    2009-01-01

    The formalism developed in the first paper of the series [arXiv:0901.1060v3] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable (the internal electron energy) and two local (position-dependent) observables (the total electron density and the spin density). The two-component potential of the many-electron system of interest is constructed of a scalar external potential and a collinear magnetic field (coupled only with the spin operator). Various equilibrium characteristics of two systems are defined and investigated. Conditions for the equivalence between two systems (the same equilibrium density matrix demanded) are derived and thoroughly discussed. The applicability of the Hohenberg-Kohn theorem is extended to the thermodynamic spin-density functional theory. Obtained results provide a rigorous mathematical foundation for future derivation of the zero-temperature limit of this theory and determina...

  2. Isgur–Wise function in a quantum chromodynamicsinspired potential model with confinement as parent in the variationally improved perturbation theory

    Indian Academy of Sciences (India)

    Bhaskar Jyoti Hazarika; D K Choudhury

    2012-04-01

    We have recently reported the calculation of slope and curvature of Isgur–Wise function based on variationally improved perturbation theory (VIPT) in a quantum chromodynamics (QCD)-inspired potential model. In that work, Coulombic potential was taken as the parent while the linear one as the perturbation. In this work, we choose the linear one as the parent with Coulombic one as the perturbation and see the consequences.

  3. Non-perturbative renormalization of four-quark operators and B_K with Schroedinger functional scheme in quenched domain-wall QCD

    OpenAIRE

    Nakamura, Yousuke; Taniguchi, Yusuke; Collaboration, for CP-PACS

    2007-01-01

    We present non-perturbative renormalization factors for $\\Delta S=2$ four-quark operators in quenched domain-wall QCD using the Schroedinger functional method. Non-perturbative renormalization factor for $B_K$ is evaluated at hadronic scale. Combined with the non-perturbative RG running obtained by the Alpha collaboration, our result yields renormalization factor which converts lattice bare $B_K$ to the renormalization group invariant one. We apply the renormalization factor to bare $B_K$ pre...

  4. Numerical density-to-potential inversions in time-dependent density functional theory.

    Science.gov (United States)

    Jensen, Daniel S; Wasserman, Adam

    2016-08-01

    We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions.

  5. Particle vibrational coupling in covariant density functional theory

    CERN Document Server

    Ring, P; 10.1134/S1063778809080055

    2009-01-01

    A consistent combination of covariant density functional theory (CDFT) and Landau-Migdal Theory of Finite Fermi Systems (TFFS) is presented. Both methods are in principle exact, but Landau-Migdal theory cannot describe ground state properties and density functional theory does not take into account the energy dependence of the self-energy and therefore fails to yield proper single-% particle spectra as well as the coupling to complex configurations in the width of giant resonances. Starting from an energy functional, phonons and their vertices are calculated without any further parameters. They form the basis of particle-vibrational coupling leading to an energy dependence of the self-energy and an induced energy-dependent interaction in the response equation. A subtraction procedure avoids double counting. Applications in doubly magic nuclei and in a chain of superfluid nuclei show excellent agreement with experimental data.

  6. Spin projection with double hybrid density functional theory.

    Science.gov (United States)

    Thompson, Lee M; Hratchian, Hrant P

    2014-07-21

    A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.

  7. A density functional for liquid [sup 3]He

    Energy Technology Data Exchange (ETDEWEB)

    Barranco, M. (Dept. de Estructura y Constituyentes de la Materia, Barcelona Univ. (Spain)); Jezek, D.M. (Dept. de Estructura y Constituyentes de la Materia, Barcelona Univ. (Spain)); Hernandez, E.S. (Dept. de Fisica, Univ. de Buenos Aires (Argentina)); Navarro, J. (Dept. de Fisica Atomica, Molecular y Nuclear, Valencia Univ. (Spain)); Serra, Ll. (Dipt. di Fisica, Milan Univ. (Italy))

    1993-11-01

    We present a density functional for the description of liquid [sup 3]He properties at zero temperture in a mean field approximation. Its basic ingredients are a zero-range, particle- and spin-density dependent effective interaction of Skyrme type, and a long-range effective interaction of Lennard-Jones type supplemented with a weighted density approximation similar to the one used in the study of classical fluids, to phenomenologically account for short range correlations. After fixing the value of its parameters, the functional yields a good desription of the equation of state and Landau parameters (spin symmetric and spin antisymmetric as well) from saturation to solidification densities. The zero sound propagation at finite momentum transfer is quantitatively reproduced up to the Fermi momentum, and qualitatively above it. The surface tension is in agreement with experiment, which makes the functional well suited for [sup 3]He drop calculations. We describe the structure of drops made of up to 516 atoms. As a novel application, we discuss the possible appearance of triplet pairing in a nl-shell of a drop applying the formalism to the 1j-shell holding up to 30 atoms from N=169 to 198. (orig.)

  8. 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.

  9. 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

  10. Multiphase aluminum equations of state via density functional theory

    Science.gov (United States)

    Sjostrom, Travis; Crockett, Scott; Rudin, Sven

    2016-10-01

    We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. The results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.

  11. Density Functional Theory Studies of Magnetically Confined Fermi Gas

    Institute of Scientific and Technical Information of China (English)

    陈宇俊; 马红孺

    2001-01-01

    A theory is developed for magnetically confined Fermi gas at a low temperature based on the density functional theory. The theory is illustrated by the numerical calculation of the density distributions of Fermi atoms 40K with parameters according to DeMarco and Jin's experiment [Science, 285(1999)1703]. Our results are in close agreement with the experiment. To check the theory, we also performed calculations using our theory at a high temperature, which compared very well to the results of the classical limit.

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

    Science.gov (United States)

    Maitra, Neepa T.

    2016-06-01

    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.

  13. Density-functional formula for strongly correlated systems

    Institute of Scientific and Technical Information of China (English)

    WANG Huaiyu; HAN Rushan; CHEN Nanxian

    2005-01-01

    Density functional method is applied for strongly correlated systems. Based on the assumption that the systems are composed of electrons in singly-occupied orbitals and those in doubly-occupied orbitals, a set of self-consistent equations are obtained by standard variation procedure. The equations consist of two parts. One part is to solve the wave functions of the electrons in singly-occupied orbitals and the other is to solve the wave functions of the electrons in doubly-occupied orbitals. The physical meanings of the terms appearing in the equations are discussed.

  14. Dispersion corrections to density functionals for water aromatic interactions.

    Science.gov (United States)

    Zimmerli, Urs; Parrinello, Michele; Koumoutsakos, Petros

    2004-02-08

    We investigate recently published methods for extending density functional theory to the description of long-range dispersive interactions. In all schemes an empirical correction consisting of a C6r(-6) term is introduced that is damped at short range. The coefficient C6 is calculated either from average molecular or atomic polarizabilities. We calculate geometry-dependent interaction energy profiles for the water benzene cluster and compare the results with second-order Møller-Plesset calculations. Our results indicate that the use of the B3LYP functional in combination with an appropriate mixing rule and damping function is recommended for the interaction of water with aromatics.

  15. Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy

    Science.gov (United States)

    Perdew, John P.; Constantin, Lucian A.

    2007-04-01

    We construct a Laplacian-level meta-generalized-gradient-approximation (meta-GGA) for the noninteracting (Kohn-Sham orbital) positive kinetic energy density τ of an electronic ground state of density n . This meta-GGA is designed to recover the fourth-order gradient expansion τGE4 in the appropriate slowly varying limit and the von Weizsäcker expression τW=∣∇n∣2/(8n) in the rapidly varying limit. It is constrained to satisfy the rigorous lower bound τW(r)⩽τ(r) . Our meta-GGA is typically a strong improvement over the gradient expansion of τ for atoms, spherical jellium clusters, jellium surfaces, the Airy gas, Hooke’s atom, one-electron Gaussian density, quasi-two-dimensional electron gas, and nonuniformly scaled hydrogen atom. We also construct a Laplacian-level meta-GGA for exchange and correlation by employing our approximate τ in the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA density functional. The Laplacian-level TPSS gives almost the same exchange-correlation enhancement factors and energies as the full TPSS, suggesting that τ and ∇2n carry about the same information beyond that carried by n and ∇n . Our kinetic energy density integrates to an orbital-free kinetic energy functional that is about as accurate as the fourth-order gradient expansion for many real densities (with noticeable improvement in molecular atomization energies), but considerably more accurate for rapidly varying ones.

  16. Horoball packings and their densities by generalized simplicial density function in the hyperbolic space

    CERN Document Server

    Szirmai, Jen\\Ho

    2011-01-01

    The aim of this paper to determine the locally densest horoball packing arrangements and their densities with respect to fully asymptotic tetrahedra with at least one plane of symmetry in hyperbolic 3-space $\\bar{\\mathbf{H}}^3$ extended with its absolute figure, where the ideal centers of horoballs give rise to vertices of a fully asymptotic tetrahedron. We allow horoballs of different types at the various vertices. Moreover, we generalize the notion of the simplicial density function in the extended hyperbolic space $\\bar{\\mathbf{H}}^n, ~(n \\ge 2)$, and prove that, in this sense, {\\it the well known B\\"or\\"oczky--Florian density upper bound for "congruent horoball" packings of $\\bar{\\mathbf{H}}^3$ does not remain valid to the fully asymptotic tetrahedra.} The density of this locally densest packing is $\\approx 0.874994$, may be surprisingly larger than the B\\"or\\"oczky--Florian density upper bound $\\approx 0.853276$ but our local ball arrangement seems not to have extension to the whole hyperbolic space.

  17. Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

    NARCIS (Netherlands)

    Velders, G.J.M.; Feil, D.

    1989-01-01

    Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calc

  18. 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.

  19. Steady-State Density Functional Theory for Finite Bias Conductances.

    Science.gov (United States)

    Stefanucci, G; Kurth, S

    2015-12-09

    In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.

  20. 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.

  1. Differentiable but exact formulation of density-functional theory

    CERN Document Server

    Kvaal, Simen; Teale, Andrew M; Helgaker, Trygve

    2013-01-01

    The universal density functional $F$ of density-functional theory is a complicated and ill-behaved function of the density--in particular, $F$ is not differentiable, making many formal manipulations more complicated. Whilst $F$ has been well characterized in terms of convex analysis as forming a conjugate pair $(F,E)$ with the ground-state energy $E$ via the Hohenberg-Kohn and Lieb variation principles, $F$ is only subdifferentiable on a small (but dense) set of its domain. In this article, we apply a tool from convex analysis, Moreau-Yosida regularization, to construct, for any $\\epsilon>0$, pairs of conjugate functionals $({}^\\epsilon\\!E,{}^\\epsilon\\! F)$ that converge to $(E,F)$ pointwise everywhere as $\\epsilon\\rightarrow 0^+$, and such that ${}^\\epsilon\\!F$ is (Fr\\'echet) differentiable. For technical reasons, we limit our attention to molecular electronic systems in a finite but large box, which does not change the physics. It is noteworthy that no information is lost in the Moreau-Yosida regularization...

  2. Differentiable but exact formulation of density-functional theory.

    Science.gov (United States)

    Kvaal, Simen; Ekström, Ulf; Teale, Andrew M; Helgaker, Trygve

    2014-05-14

    The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density-in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in terms of convex analysis as forming a conjugate pair (E, F) with the ground-state energy E via the Hohenberg-Kohn and Lieb variation principles, F is nondifferentiable and subdifferentiable only on a small (but dense) subset of its domain. In this article, we apply a tool from convex analysis, Moreau-Yosida regularization, to construct, for any ε > 0, pairs of conjugate functionals ((ε)E, (ε)F) that converge to (E, F) pointwise everywhere as ε → 0(+), and such that (ε)F is (Fréchet) differentiable. For technical reasons, we limit our attention to molecular electronic systems in a finite but large box. It is noteworthy that no information is lost in the Moreau-Yosida regularization: the physical ground-state energy E(v) is exactly recoverable from the regularized ground-state energy (ε)E(v) in a simple way. All concepts and results pertaining to the original (E, F) pair have direct counterparts in results for ((ε)E, (ε)F). The Moreau-Yosida regularization therefore allows for an exact, differentiable formulation of density-functional theory. In particular, taking advantage of the differentiability of (ε)F, a rigorous formulation of Kohn-Sham theory is presented that does not suffer from the noninteracting representability problem in standard Kohn-Sham theory.

  3. Efficient evaluation of dielectric response functions and calculations of ground and excited state properties beyond local Density Functional approaches

    Science.gov (United States)

    Lu, Deyu; Li, Yan; Rocca, Dario; Viet Nguyen, H.; Gygi, Francois; Galli, Giulia

    2010-03-01

    A recently developed technique to diagonalize iteratively dielectric matrices [1], is used to carry out efficient, ab-initio calculations of dispersion interactions, and excited state properties of nanostructures. In particular, we present results for the binding energies of weakly bonded molecular crystals [2], obtained at the EXX/RPA level of theory, and for absorption spectra of semiconducting clusters, obtained by an iterative solution of the Bethe-Salpeter equations [3]. We show that the ability to obtain the eigenmodes of dielectric matrices from Density Functional perturbation theory, without computing single particle excited states, greatly improves the efficiency of both EXX/RPA and many body perturbation theory [3,4] calculations and opens the way to large scale computations. [1] H. Wilson, F. Gygi and G. Galli, Phys. Rev. B , 78, 113303, 2008; and H. Wilson, D. Lu, F. Gygi and G. Galli, Phys. Rev. B, 79, 245106, 2009. [2] D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett, 102, 206411, 2009; and Y. Li, D. Lu, V. Nguyen and G. Galli, J. Phys. Chem. C (submitted) [3] D. Rocca, D. Lu and G. Galli, submitted. [4] D. Lu, F. Gygi and G. Galli, Phys. Rev. Lett. 100, 147601, 2008. Work was funded by DOE/Scidac DE-FC02-06ER25794 and DOE/BES DE-FG02-06ER46262.

  4. Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

    Science.gov (United States)

    Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

    2015-10-13

    We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

  5. Covariant density functional theory: Reexamining the structure of superheavy nuclei

    CERN Document Server

    Agbemava, S E; Nakatsukasa, T; Ring, P

    2015-01-01

    A systematic investigation of even-even superheavy elements in the region of proton numbers $100 \\leq Z \\leq 130$ and in the region of neutron numbers from the proton-drip line up to neutron number $N=196$ is presented. For this study we use five most up-to-date covariant energy density functionals of different types, with a non-linear meson coupling, with density dependent meson couplings, and with density-dependent zero-range interactions. Pairing correlations are treated within relativistic Hartree-Bogoliubov (RHB) theory based on an effective separable particle-particle interaction of finite range and deformation effects are taken into account. This allows us to assess the spread of theoretical predictions within the present covariant models for the binding energies, deformation parameters, shell structures and $\\alpha$-decay half-lives. Contrary to the previous studies in covariant density functional theory, it was found that the impact of $N=172$ spherical shell gap on the structure of superheavy elemen...

  6. 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

  7. Analytic cubic and quartic force fields using density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ringholm, Magnus; Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); Jonsson, Dan [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); High Performance Computing Group, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden and PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Ekström, Ulf; Helgaker, Trygve [Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo (Norway)

    2014-01-21

    We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.

  8. Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

    Science.gov (United States)

    Schickling, Tobias; Bünemann, Jörg; Gebhard, Florian; Boeri, Lilia

    2016-05-01

    We use the Gutzwiller density-functional theory to calculate ground-state properties and band structures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction U =9 eV and Hund's-rule coupling J =0.54 eV , we reproduce the lattice parameter, magnetic moment, and bulk modulus of bcc iron. For these parameters, bcc is the ground-state lattice structure at ambient pressure up to a pressure of pc=41 GPa where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment (pcexp=10 ,...,15 GPa ) . The calculated band structure for bcc iron is in good agreement with ARPES measurements. The agreement improves when we perturbatively include the spin-orbit coupling.

  9. Density functional and ab initio investigation of S2N2 and (SN)2

    Science.gov (United States)

    Moon, Jiwon; Chae, Myoungju; Kim, Joonghan

    2017-03-01

    Quantum chemical calculations were performed to calculate the molecular properties of the 1Ag state of disulfur dinitride, S2N2, and the 1A1 state of the SN dimer, (SN)2, using density functional theory (DFT) and ab initio methods. The molecular structure of (SN)2 is a trapezoid instead of a rectangle. Because the multireference character of (SN)2 is considerable, most hybrid DFTs poorly describe its molecular properties. In contrast, old generalized gradient approximations give qualitatively correct descriptions of the molecular properties of (SN)2. Multi-state second-order multiconfigurational perturbation theory gives results that are close to those from multireference configuration interaction with the Davidson correction. The multireference character should be considered when calculating the molecular properties of poly sulfur nitride systems.

  10. Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

    Science.gov (United States)

    Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.; Rubio, Angel

    2007-05-01

    The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach.

  11. 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.

  12. Resveratrol preserves cerebrovascular density and cognitive function in aging mice

    Directory of Open Access Journals (Sweden)

    Charlotte A Oomen

    2009-12-01

    Full Text Available Resveratrol, a natural polyphenol abundant in grapes and red wine, has been reported to exert numerous beneficial health effects. Among others, acute neuroprotective effects of resveratrol have been reported in several models of neurodegeneration, both in vitro and in vivo. In the present study we examined the neuroprotective effects of long term dietary supplementation with resveratrol in mice on behavioral, neurochemical and cerebrovascular level. We report a preserved cognitive function in resveratrol treated aging mice, as shown by an enhanced acquisition of a spatial Y-maze task. This was paralleled by a higher microvascular density and a lower number of microvascular abnormalities in comparison to aging non-treated control animals. We found no effects of resveratrol supplementation on cholinergic cell number or fiber density. The present findings support the hypothesis that resveratrol exerts beneficial effects on the brain by maintaining cerebrovascular health. Via this mechanism resveratrol can contribute to the preservation of cognitive function during aging.

  13. The neutron polaron as a constraint on nuclear density functionals

    CERN Document Server

    Forbes, M M; Hebeler, K; Lesinski, T; Schwenk, A

    2013-01-01

    We study the energy of an impurity that interacts strongly in a sea of fermions when the effective range of the impurity-fermion interaction becomes important. This directly maps the Fermi polaron of condensed matter physics and ultracold atoms to strongly interacting neutrons. We present first Quantum Monte Carlo results for the neutron polaron and compare these with calculations based on effective field theory that also include contributions beyond effective-range effects. We show that predictions of state-of-the-art nuclear density functionals vary substantially and generally underestimate the neutron polaron energy. Our results thus provide a novel constraint for nuclear density functionals, in particular for the time-odd components.

  14. Excitations and benchmark ensemble density functional theory for two electrons

    CERN Document Server

    Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  15. Excitations and benchmark ensemble density functional theory for two electrons

    Energy Technology Data Exchange (ETDEWEB)

    Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  16. Nonequilibrium Anderson model made simple with density functional theory

    Science.gov (United States)

    Kurth, S.; Stefanucci, G.

    2016-12-01

    The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the steady current and density at the impurity, and it requires the knowledge of the exchange-correlation (xc) bias and on-site potential (gate). In this work we construct an approximation for both quantities which is accurate in a wide range of temperatures, gates, and biases, thus providing a simple and unifying framework to calculate the differential conductance at negligible computational cost in different regimes. Our results mark a substantial advance for DFT and may inform the construction of functionals applicable to other correlated systems.

  17. Nuclear charge radii: Density functional theory meets Bayesian neural networks

    CERN Document Server

    Utama, Raditya; Piekarewicz, Jorge

    2016-01-01

    The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. We explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonst...

  18. Time-dependent density-functional description of nuclear dynamics

    CERN Document Server

    Nakatsukasa, Takashi; Matsuo, Masayuki; Yabana, Kazuhiro

    2016-01-01

    We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs), which provides a practical description of important correlations at the ground state. Properties of elementary modes of excitation are strongly influenced by the symmetry breaking and can be studied with TDDFT. In particular, a number of recent developments in the linear response calculation have demonstrated their usefulness in description of collective modes of excitation in nuclei. Unrestricted real-time calculations have also become available in recent years, with new developments for quantitative description of nuclear collision phenomena. There are, however, limitations in the real-time approach; for instance, it cannot describe the many-body quantum tunneling. Thus, we treat the quantum fluctuations associated with slow collective motions assuming that time evolution of...

  19. Semilocal density functional theory with correct surface asymptotics

    Science.gov (United States)

    Constantin, Lucian A.; Fabiano, Eduardo; Pitarke, J. M.; Della Sala, Fabio

    2016-03-01

    Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive computational cost. Nevertheless, because of the nonlocality of the exchange-correlation hole outside a metal surface, it was always considered inappropriate to describe the correct surface asymptotics. Here, we derive, within the semilocal density functional theory formalism, an exact condition for the imagelike surface asymptotics of both the exchange-correlation energy per particle and potential. We show that this condition can be easily incorporated into a practical computational tool, at the simple meta-generalized-gradient approximation level of theory. Using this tool, we also show that the Airy-gas model exhibits asymptotic properties that are closely related to those at metal surfaces. This result highlights the relevance of the linear effective potential model to the metal surface asymptotics.

  20. Density functional theory across chemistry, physics and biology.

    Science.gov (United States)

    van Mourik, Tanja; Bühl, Michael; Gaigeot, Marie-Pierre

    2014-03-13

    The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.