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Real atomic systems, like the hydrogen atom in a magnetic field or the helium atom, whose classical dynamics are chaotic, generally present both discrete and continuous symmetries. In this letter, we explain how these properties must be…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
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…
The semiclassical theory for the large-N field models is developed from an unusual point of view. Analogously to the procedure of the second quantization in quantum mechanics, the functional Schrodinger large-N equation is presented in a…
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…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We report the experimental implementation of the Dicke model in the semiclassical approximation, which describes a large number of two-level atoms interacting with a single-mode electromagnetic field in a perfectly reflecting cavity. This…
We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…
We present a semiclassical perturbation method for the description of atomic diffraction by a weakly modulated potential. It proceeds in a way similar to the treatment of light diffraction by a thin phase grating, and consists in…
The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
We investigate electron transport through clean open quantum dots (quantum billiards). We present a semiclassical theory that allows to accurately reproduce quantum transport calculations. Quantitative agreement is reached for individual…
In this paper an attempt is made to understand the passage from the exact quantum treatment of the CGHS theory to the semi-classical physics discussed by many authors. We find first that to the order of accuracy to which Hawking effects are…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…