相关论文: Orbital currents in the Colle-Salvetti correlation…

The accompanying Comment by A. Holas and N. H. March [Phys. Rev. A {\bf 66}, 066501 (2002)] is concerned with the issue of whether or not kinetic energy can be represented by an effective local potential, as required for an exact…

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: $E_{\rm xc}[\rho,{\bf m}]$. However, it is also correct to define the functional in terms of the curl of ${\bf…

Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…

The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate model of the static response function is visually compared on…

In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…

Coupled Maxwell and time-dependent orbital-free calculations are implemented and tested to describe the interaction of electromagnetic waves and matter. The currents and induced fields predicted by the orbital-free calculations are compared…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

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…

Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…

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…

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…

In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…

An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…

In this paper we revisit the Levy-Perdew-Sahni equation. We establish that the relation implicitly contains the conservation of energy density at every point of the system. The separate contributions to the total energy density are…

We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…