Related papers: Correction to kinetic energy density using exactly…
We investigate the particle and kinetic energy densities of harmonically trapped fermion gases at zero temperature in arbitrary dimensions. We derive analytically a differential equation connecting these densities, which so far have been…
The exactly solvable model of two indistinguishable quantum particles (bosons or fermions) confined in a one-dimensional harmonic trap and interacting via finite-range soft-core interaction is presented and many properties of the system are…
Guiding by the relativistic local density approximation, we explore a phenomenological formula for the coupling strength of Coulomb field to take into account the Coulomb exchange term effectively in the relativistic Hartree approximation.…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
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…
The thermalization of isolated quantum many-body systems is deeply related to fundamental questions of quantum information theory. While integrable or many-body localized systems display non-ergodic behavior due to extensively many…
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate…
In this paper we investigate the resonant electron-plasmon interactions in a drifting electron gas of arbitrary degeneracy. The kinetic corrected quantum hydrodyanmic model is transformed into the effective Schr\"{o}dinger-Poisson model and…
Using non-equilibrium renormalized perturbation theory to second order in the renormalized Coulomb repulsion, we calculate the lesser $\Sigma^<$ and and greater $\Sigma^>$ self-energies of the impurity Anderson model, which describes the…
The non-linear sigma model is a well-established theoretical tool for studies of transport and thermodynamics in disordered electronic systems. The conventional sigma model approach for interacting systems does not account for particle-hole…
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…
We go beyond the approximate series-expansions used in the dispersion theory of finite size atoms. We demonstrate that a correct, and non-perturbative, theory dramatically alters the dispersion selfenergies of atoms. The non-perturbed…
We investigate properties of an energetic atom propagating through strongly interacting atomic gases. The operator product expansion is used to systematically compute a quasiparticle energy and its scattering rate both in a spin-1/2 Fermi…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
In the unitary regime, fermions interact strongly via two-body potentials that exhibit a zero range and a (negative) infinite scattering length. The energy density is proportional to the free Fermi gas with a proportionality constant $\xi$.…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…