Related papers: Constructing nonlocal density functionals for kine…
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
The many-body problem can in general not be solved exactly, and one of the most prominent approximations is to build perturbation expansions. A huge variety of expansions is possible, which differ by the quantity to be expanded, the…
We study in this article the mathematical properties of a class of orbital-free kinetic energy functionals. We prove that these models are linearly stable but nonlinearly unstable, in the sense that the corresponding kinetic energy…
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen…
An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
The non-equilibrium densities of nonlocal mass-energy are self-governed by kinetic stresses toward quasi-equilibrium sub-configurations. System energy integral of continuous matter-extension coordinates its adaptive densities on each…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
We present a Green's function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in a mesoscopic system of N Fermi particles moving independently in a linear potential. The…
We report a direct scheme calculation of kinetic energy functional derivative using Machine Learning. Support Vector Regression and Kernel Ridge Regression techniques were independently employed to estimate the kinetic energy functional and…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
Density functionals for nuclei usually include an effective 3-body interaction that depends on a fractional power of the density. Using insights from the many-body theory of the low-density two-component Fermi gas, we consider a new,…