Related papers: Role of the action function in defining electronic…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
The field-theoretic wavefunction has received renewed attention with the goal of better understanding observables at the boundary of de Sitter spacetime and studying the interior of Minkowski or general FLRW spacetime. Understanding the…
In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
As well known, an electron will produce radiative reaction force when the electron emits electromagnetism radiation. The electron radiative effect had not been considered in Schr\"{o}dinger wave equation. In this paper, we give the…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
The propagation of electromagnetic waves through disordered layered system is considered in the paradigm of Maxwell's equations homogenization. In spite of the impossibility to describe the system in terms of effective dielectric…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…
The interaction between freely propagating electrons and light waves is typically described using an approximation in which we assume that the electron velocity remains approximately the same during the interaction. In this article we…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
A technique is developed which allows for the detailed mapping of the electronic wave function in two-dimensional electron gases with low-temperature mobilities up to 15E6 cm^2/Vs. Thin ("delta") layers of aluminium are placed into the…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
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…
EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier…
We study the spectral properties of a system of electrons interacting through long-range Coulomb potential on a one-dimensional chain. When the interactions dominate over the electronic bandwidth, the charges arrange in an ordered…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The Lieb-Oxford bound, a nontrivial inequality for the indirect part of the many-body Coulomb repulsion in an electronic system, plays an important role in the construction of approximations in density functional theory. Using the…
Using the example of the Davydov soliton - a large acoustic polaron in one dimension - we demonstrate that the electron wave function can be fissioned in two or more long-lived, well-localized and spatially arbitrarily far separated…