Related papers: Universal correction for the Becke-Johnson exchang…
Using the polarizability of a free electron gas in a magnetic field and the Current-Density Functional Theory (CDFT) developed by Vignale and Rasolt, we derive the gradient and current corrections for the energy functional of a non-uniform…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
The exchange effect and the magneto-plasmon mode dispersion are studied theoretically for an anisotropic two-dimensional electronic system in the presence of an uniform perpendicular magnetic field. Employing an effective low-energy model…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality…
The complete relativistic $O(\alpha^2)$ nuclear structure correction to the energy levels of ordinary (electronic) and muonic hydrogen-like atoms is investigated. The elastic part of the nuclear structure correction is derived analytically.…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
It was shown in a previous work that, for systems in which the entropy is an extensive function of the energy and volume, the Bekenstein and the holographic entropy bounds predict new results. In this paper, we go further and derive…