Related papers: A local tensor that unifies kinetic energy density…
We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local…
We show that the Kohn-Sham positive-definite kinetic energy (KE) density significantly differs from the von Weizs\"acker (VW) one at the nuclear cusp as well as in the asymptotic region. At the nuclear cusp, the VW functional is shown to be…
We study the response of the energy-momentum tensor in several kinetic theories, from the simple relaxation time approximation (RTA) to Quantum Chromodynamics (QCD). Irrespective of the differences in microscopic properties, we find a…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
The definition of local spatial densities by using sharply localized one-particle states is applied to spin-3/2 systems. Matrix elements of the electromagnetic current and the energy-momentum tensor are considered and integral expressions…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an…
We derive expressions for the expectation values of the local energy and the local power transferred by an external electrical field to a many-particle system of interacting spinless electrons. In analogy with the definition of the (local)…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
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…
This paper presents a scalable tensor-based approach to computing controllability and observability-type energy functions for nonlinear dynamical systems with polynomial drift and linear input and output maps. Using Kronecker product…
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…
We argue that already at classical level the energy-momentum tensor for a scalar field on manifolds with boundaries in addition to the bulk part contains a contribution located on the boundary. Using the standard variational procedure for…
Within ``orbital-free'' density functional theory, it is essential to develop general kinetic energy density (KED), denoted as $t(\mathbf{r})$. This is usually done by empirical corrections and enhancements, gradient expansions, machine…
The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…