Related papers: Non-linear density functional theory: A direct met…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
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…
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,…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We discuss a couple of simple quasistatic electromagnetic systems in which the density of electromagnetic linear momentum can be easily computed. The examples are also used to illustrate how the total electromagnetic linear momentum, which…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We investigate the possibility of electrostatic potential saturation, which may lead to the phenomenon of effective charge saturation. The system under study is a uniformly charged infinite plane immersed in an arbitrary electrolyte made up…