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 …

In this review, we consider state-of-the-art density functional theory (DFT) investigations of
strongly correlated systems performed with the meta-generalized gradient approximation …

This paper describes structural elucidation of a layered conductive metal‐organic framework
(MOF) material Cu3 (C6O6) 2 by microcrystal electron diffraction with sub‐angstrom …

InAs‐based nanocrystals can enable restriction of hazardous substances (RoHS) compliant
optoelectronic devices, but their photoluminescence efficiency needs improvement. We …

Most computational studies in chemistry and materials science are based on the use of
density functional theory. Although the exact density functional is unknown, several density …

In density functional theory, traditional explicit density functionals such as the local density
approximation and generalized gradient approximations cannot accurately predict the band …

The density-functional theory (DFT) approximations that are the most accurate for the
calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified …

Accurate theoretical prediction of the band offsets at interfaces of semiconductor
heterostructures can often be quite challenging. Although density functional theory has been …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

A meta-generalized gradient approximation (meta-GGA) exchange functional, based only on
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …