Related papers: Modifying the HF procedure to include screening ef…
This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…
The problem of the determination of the nuclear surface and surface symmetry energy is addressed in the framework of the Extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
A variational wave function constructed with correlated Hyperspherical Harmonic functions is used to describe the Helium trimer. This system is known to have a deep bound state. In addition, different potential models predict the existence…
An expression for the square of the spin operator expectation value, \textless{} S^2\textgreater{}, is obtained for a general complex Hartree-Fock (GCHF) wave function and decomposed into four contributions: The main one whose expression is…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
We formulate a hyperspherical approach within standard configuration interaction calculations aiming at a description of large-scale dynamics of $N$-particle system. The channel wave function and the adiabatic channel energy are determined…
The convergence of iterative schemes to achieve self-consistency in mean field problems such as the Schr\"odinger-Poisson equation is notoriously capricious. It is particularly difficult in regimes where the non-linearities are strong such…
The energy levels of the Schr\"odinger equation under the Eckart-Hellmann potential (EHP) energy function are studied by the Nikiforov-Uvarov-Functional Analysis (NUFA) method. We obtained the analytic solution of the energy spectra and the…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy similar to an explicit full-range evaluation of the exact…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
In the context of the composite boson interpretation, we construct the exact general solution of the Dirac--K\"ahler equation for the case of the spherical Riemann space of constant positive curvature, for which due to the geometry itself…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The selfconsistent steady state solution for a strong shock, significantly modified by accelerated particles is obtained on the level of a kinetic description, assuming Bohm-type diffusion. The original problem that is commonly formulated…
A system of a Dirac particle interacting with the radiation field is considered. The Hamiltonian of the system is defined by $H = \alpha\cdot(\hat\mathbf{p}-q\mathbf{A}(\hat\mathbf{x}))+m\beta + H_f$ where $q\in\mathbb{R}$ is a coupling…