Related papers: Single-Particle Properties from Kohn-Sham Green's …
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
The basic mathematical properties of Green's functions used in statistical mechanics as well as the equations defining these functions and the techniques of solving these equations are reviewed. An approach is presented called the…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
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…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
The neutron and proton single-particle spectral functions in asymmetric nuclear matter fulfill energy weighted sum rules. The validity of these sum rules within the self-consistent Green's function approach is investigated. The various…
A least square based fitting scheme is proposed to do analytic continuation on one particle temperature Green function.
The problem of the effective mass scaling in the single particle spectra calculated within the Skyrme energy density functional (EDF) method is studied. It is demonstrated that for specific pairs of orbitals the commonly anticipated…
Isolating the singularity in the Green's function solution of the inhomogeneous, differential equation for the Stermheimer function of a layered electron gas, permits the construction of an approximate solution of the Stermheimer function…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
Reducing the many-fermion problem to a set of single-particle (s.p.) equations, the Kohn-Sham (KS) theory has provided a practical tool to implement \textit{ab initio} calculations of ground-state energies and densities in many-electron…
A Kohn-Sham scheme based multi-task neural network is elaborated for the supervised learning of nuclear shell evolution. The training set is composed of the single-particle wave functions and occupation probabilities of 320 nuclei,…
We discuss the GUDE functionals which consist of pion exchanges derived from chiral effective field theory and a Skyrme-like part. Certain pion terms lead to significant improvements in the description of ground-state energies, indicating…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…