Related papers: Ab Initio Derivation of Model Energy Density Funct…
We propose a new scheme for constructing an effective-field-theory-based interaction to be used in the energy-density-functional (EDF) theory with specific assumptions for defining a power counting. This procedure is developed through the…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
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…
Using an energy density functional (EDF) based on the thermodynamic Gibbs-Duhem relation, found equivalent to the standard Skyrme EDF for infinite nuclear matter, it is demonstrated that the parameters of this EDF are not uniquely…
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…
In this paper, we consider numerical approximation of an electrically conductive ferrofluid model, which consists of Navier-Stokes equations, magnetization equation, and magnetic induction equation. To solve this highly coupled, nonlinear,…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
An alternative approach to symmetry restoration within Energy Density Functional, the Symmetry-Conserving EDF is discussed. In this approach, the energy is directly written in terms of the degrees of freedom encoded in the one-, two-...…
The average-density approximation is used to construct a nonlocal kinetic energy functional for an inhomogeneous two-dimensional Fermi gas. This functional is then used to formulate a Thomas-Fermi von Weizs\"acker-like theory for the…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
In order to account for competition and interplay of localized and itinerant magnetic behaviour in correlated many body systems with complex spectra the various types of spin-fermion models have been considered in the context of the…
In the previous paper I \cite{bhagwat20} we have shown that self-consistent Extended Thomas-Fermi (ETF) potentials and densities associated with a given finite-range interaction can be parametrized by generalized Fermi distributions. As a…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…
The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…
The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…
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…
In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the…
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…