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How close are the Slater and Becke-Roussel potentials in solids?

ABSTRACT: The Becke–Roussel (BR) potential [Phys. Rev. A 1989, 39, 3761] was proposed as an approximation to the Slater potential, which is the Coulomb potential generated by the exact exchange hole. In the present work, a detailed comparison between the Slater and BR potentials in solids is presented. It is shown that the two potentials usually lead to very similar results for the electronic structure; however, in a few cases, e.g., Si, Ge, or strongly correlated systems like NiO, the fundamental band gap or magnetic properties can differ markedly. Such differences should not be neglected when the computationally expensive Slater potential is replaced by the cheap semilocal BR potential in approximations to the exact-exchange Kohn–Sham potential, such as the one proposed by Becke and Johnson [J. Chem. Phys. 2006, 124, 221101].

SUBMITTER: Tran F

PROVIDER: S-EPMC4606396 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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How close are the Slater and Becke-Roussel potentials in solids?

Tran Fabien F Blaha Peter P Schwarz Karlheinz K

Journal of chemical theory and computation 20151001 10

The Becke–Roussel (BR) potential [Phys. Rev. A 1989, 39, 3761] was proposed as an approximation to the Slater potential, which is the Coulomb potential generated by the exact exchange hole. In the present work, a detailed comparison between the Slater and BR potentials in solids is presented. It is shown that the two potentials usually lead to very similar results for the electronic structure; however, in a few cases, e.g., Si, Ge, or strongly correlated systems like NiO, the fundamental band ga ...[more]

PMID: 26500460

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