Related papers: Single-Particle Properties from Kohn-Sham Green's …
The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
In this paper it is shown how the generating functional for Green's functions in relativistic quantum field theory and in thermal field theory can be evaluated in terms of a standard quantum mechanical path integral. With this calculational…
Covariant relativistic quantum theory is used to study the covariant Green's function, which can be used to determine the proper time evolved wave functions that are solutions to the covariant Schr\"odinger type equation for a massive spin…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the…
We consider Schr\"odinger equations and Fokker-Planck equations in one dimension, and study the low-energy asymptotic behavior of the Green function using a new method. In this method, the coefficient of the expansion in powers of the wave…
The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…
We review some applications of self-consistent Green's function theory to studies of one- and two-nucleon structure in finite nuclei. Large-scale microscopic calculations that employ realistic nuclear forces are now possible. Effects of…
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We study the low-energy behavior of the Green function for one-dimensional Fokker-Planck and Schr\"odinger equations with periodic potentials. We derive a formula for the power series expansion of reflection coefficients in terms of the…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
Density functional theory is discussed in the context of one-particle systems. We show that the ground state density $\rho_0(x)$ and energy $E_0$ are simply related to a family of external potential energy functions with ground state wave…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
At coupling strengths lambda = 1/2, 1, or 2, the Calogero-Sutherland model (CSM) is related to Brownian motion in a Wigner-Dyson random matrix ensemble with orthogonal, unitary, or symplectic symmetry. Using this relation in conjunction…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Some elementary algebraic points regarding the Green function for a localised flux tube are developed. A calculation of the effective action density is included.