Related papers: Joint density-functional theory for electronic str…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
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…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
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 apply density functional theory to study the freezing of superfluid {$^{4}\rm{He}$}, charged bosons and charged fermions at zero temperature. We employ accurate Quantum Monte Carlo data for the linear response function in the uniform…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle.…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…