Related papers: Semiclassical Density Functional Theory: Strutinsk…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
The electrical conductance, thermal conductance, thermal power and figure of merit (ZT) of semiconductor quantum dots (QDs) embedded into an insulator matrix connected with metallic electrodes are theoretically investigated in the Coulomb…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We develop a semiclassical theory for spin-dependent quantum transport in ballistic quantum dots. The theory is based on the semiclassical Landauer formula, that we generalize to include spin-orbit and Zeeman interaction. Within this…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
The spectral properties of up to four interacting electrons confined within a quasi one--dimensional system of finite length are determined by numerical diagonalization including the spin degree of freedom. The ground state energy is…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
A semiclassical Thomas-Fermi method, including a Weizs\"acker gradient term, is implemented to describe ground states of two dimensional nanostructures of arbitrary shape. Time dependent density oscillations are addressed in the same spirit…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
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…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter such as an applied…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…