Related papers: Combined Semilocal Exchange Potential with Dynamic…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…
Substitution of Sb in FeSb$_2$ by less than 0.5% of Te induces a transition from a correlated semiconductor to an unconventional metal with large effective charge carrier mass $m^*$. Spanning the entire range of the semiconductor-metal…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
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…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
We investigate generalized potentials for a mean-field density functional theory of a three-phase contact line. Compared to the symmetrical potential introduced in our previous article [1], the three minima of these potentials form a small…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
The qualitative reliability of the dynamical mean field theory (DMFT) is investigated for systems in which either the actual carrier density or the effective carrier density is low, by comparing the exact perturbative and dynamical mean…