Related papers: Kinetic Energy Density Study of Some Representativ…
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…
Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-Generalized Gradient Approximation functionals and the vorticity density that appears in paramagnetic current-density-functional theory.…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\"acker functional in the region of low density/high density gradient. This…
We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
In a recent paper [Phys.~Rev.~A {\bf 89}, 022503 (2014)], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density-functional theory of an…
Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs for orbital-free density functional theory (OF-DFT). Neural…
This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities.…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…
We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functional. Such an explicit formula is constructed on the basis of…