Related papers: Double hybrid density-functional theory using the …
Maxwell-Amp\`{e}re-Nernst-Planck (MANP) equations were recently proposed to model the dynamics of charged particles. In this study, we enhance a numerical algorithm of this system with deep learning tools. The proposed hybrid algorithm…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
In this manuscript we provide a family of lower bounds on the indirect Coulomb energy for atomic and molecular systems in two dimensions in terms of a functional of the single particle density with gradient correction terms.
We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The electron neutrino mass has been measured in several tritium beta decay experiments. These experiments are sensitive to a small neutrino mass because the energy release of the decay is small. But the very smallness of the energy release…
The one-particle density of states (1P-DOS) in a system with localized electron states vanishes at the Fermi level due to the Coulomb interaction between electrons. Derivation of the Coulomb gap uses stability criteria of the ground state.…
It is shown how to construct Keldysh diagram technique for pseudo - particle approach to the Hubbard model. We propose self consistent equations for pseudo particle and electron Green functions in Keldysh diagram technique. Nonlocal effects…
We study a geometry-dependent effect of long-range Coulomb interactions on quantum Hall (QH) tunneling junctions. In an X-shaped geometry, duality relates junctions with opening angles alpha and (pi - alpha). We prove that duality between…
We investigate the effect of long-range Coulomb interaction on the two-electron scattering in the integer quantum Hall regime at bulk filling factor 2. A parallel version of the Split-Step Fourier method evolves the exact two-particle wave…
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and can manifest as a slowly converging quadrature error when…
A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle…
We introduce a new approach to deriving approximate analytical solutions of a harmonic oscillator damped by purely nonlinear, or combinations of linear and nonlinear damping forces. Our approach is based on choosing a suitable trial…
In two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory with the best density-functional power-series fits in the…
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…
The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…