Hybrid functional pseudopotentials

Yang, Jing; Tan, Liang Z.; Rappe, Andrew M.

doi:10.1103/PhysRevB.97.085130

Title: Hybrid functional pseudopotentials

Journal Article · Fri Feb 16 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.085130· OSTI ID:1523843

Yang, Jing ^[1]; Tan, Liang Z. ^[1]; Rappe, Andrew M. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry

The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on generalized gradient approximation pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. For the PBE0 hybrid functional, we benchmark our pseudopotentials for structural parameters and fundamental electronic gaps of the Gaussian-2 (G2) molecular dataset and some simple solids. Our results demonstrate that using our PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: FG02-07ER46431; DMR-1719353; N00014-17-1-2574

OSTI ID:: 1523843

Journal Information:: Physical Review B, Vol. 97, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Understanding the origin of bandgap problem in transition and post-transition metal oxides Tan, Hengxin; Liu, Haitao; Li, Yuanchang The Journal of Chemical Physics, Vol. 151, Issue 12 https://doi.org/10.1063/1.5111188	journal	September 2019
Interaction between water and carbon nanostructures: How good are current density functional approximations? Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5121370	journal	October 2019
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