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

Abstract

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.

Authors:
 [1];  [1]
  1. Temple Univ., Philadelphia, PA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1388088
Alternate Identifier(s):
OSTI ID: 1344008
Grant/Contract Number:  
SC0012575; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 8; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Peng, Haowei, and Perdew, John P. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.081105.
Peng, Haowei, & Perdew, John P. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. United States. doi:10.1103/PhysRevB.95.081105.
Peng, Haowei, and Perdew, John P. Wed . "Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials". United States. doi:10.1103/PhysRevB.95.081105. https://www.osti.gov/servlets/purl/1388088.
@article{osti_1388088,
title = {Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials},
author = {Peng, Haowei and Perdew, John P.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.95.081105},
journal = {Physical Review B},
issn = {2469-9950},
number = 8,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

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