Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

ABSTRACT: Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional depe

SUBMITTER: Tran F 

PROVIDER: S-EPMC5423078 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature