相关论文: Accurate Kohn-Sham auxiliary system from the groun…

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…

Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…

We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…

Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of the exact multiplicative Kohn-Sham (KS) potential…

Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for…

We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…

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…

Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…

A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…

Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…

A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…

Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…

Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…

The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse…