Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials

Peng, Haowei; Perdew, John P.

doi:10.1103/PhysRevB.95.081105

Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials

Journal Article · Tue Feb 14 23:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.081105· OSTI ID:1388088

Peng, Haowei ^[1]; Perdew, John P. ^[1]

Temple Univ., Philadelphia, PA (United States)

The structural and energetic properties of layered materials present a challenge to density functional theory with common semilocal approximations to the exchange-correlation energy. By combining the most widely used semilocal generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof (PBE) one, with the revised Vydrov–van Voorhis nonlocal correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials have been recovered with a judicious parameter selection. We term the resulting functional PBE+rVV10L, with the “L” indicating that it is for layered materials. Such a combination is not new, and only involves refitting a single global parameter. However, the resulting high accuracy suggests such a dispersion-corrected PBE for many aspects of theoretical studies on layered materials. For comparison, we also present the results for PBE+rVV10 where the parameter is determined by 22 interaction energies between molecules.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012575

OSTI ID:: 1388088

Alternate ID(s):: OSTI ID: 1344008

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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