Related papers: Kohn-Sham approximation scheme for an interacting …
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Density functional theory maps an interacting Hamiltonian onto the Kohn-Sham Hamiltonian, an explicitly free model with identical local fermion densities. Using the interaction distance, the minimum distance between the ground state of the…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the Kohn-Sham reference wavefunction is usually taken to be a…
Quantum-field-theoretic descriptions of interacting condensed bosons have suffered from the lack of self-consistent approximation schemes satisfying Goldstone's theorem and dynamical conservation laws simultaneously. We present a procedure…
We review and extend the theory of the dynamics of Bose-Einstein condensation in weakly interacting atomic gases. We present in a unified way both the semiclassical theory as well as the full quantum theory. This is achieved by deriving a…
In this work, the existence, uniqueness and regularity of solutions to the time-dependent Kohn-Sham equations are investigated. The Kohn-Sham equations are a system of nonlinear coupled Schr\"odinger equations that describe multi-particle…
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…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
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…
We compare different versions of a bosonic description for systems of interacting fermions, with particular emphasis on the free energy functional. The bosonic effective action makes the issue of symmetries particularly transparent and we…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Aiming at a unified treatment of correlation and inhomogeneity effects in superconductors, Oliveira, Gross and Kohn proposed in 1988 a density functional theory for the superconducting state. This theory relies on the existence of a…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
The one-loop effective potential for non-relativistic bosons with a delta function repulsive potential is calculated for a given chemical potential using functional methods. After renormalization and at zero temperature it reproduces the…