Related papers: Lieb variation principle in density-functional the…
The nature of the explicit dependence on the particle number N and on the spin number N_s of the Lieb definition for the energy density functional is examined both in spin-free and in spin-polarized density functional theory. First, it is…
The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…
In this paper we investigate the (Kohn-Sham) density-to-potential map in the case of spinless fermions in one spatial dimension, whose existence has been rigorously established by the first author in [arXiv:2504.05501 (2025)]. Here, we…
A systematic investigation of even-even superheavy elements in the region of proton numbers $100 \leq Z \leq 130$ and in the region of neutron numbers from the proton-drip line up to neutron number $N=196$ is presented. For this study we…
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…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
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…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
The importance of the Lieb-Simon proof of the relative exactness of Thomas-Fermi theory in the large-Z limit to modern density functional theory (DFT) is explored. The principle, that there is a specific semiclassical limit in which…
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…
The conditions for observation of the particle coordinates, required by logic of the Special Relativity and filtering the quantum field effects, are described. A general relation between the corresponding density of probability and the wave…
Here the probability density of relativistic particles coordinates, satisfying the formal conditions of the quantum mechanics and the special relativity, is determined (under textbooks view, such density does not exist). It is specified for…
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The Kohn-Sham iteration of generalized density-functional theory on Banach spaces with Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density. This result…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy-Lieb-type functional, its convex and lower…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…