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Title: Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Authors:
 [1];  [1]
  1. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1363701
Grant/Contract Number:  
AC02-05CH11231; AC02-06CH11357
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 146 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Yao, Yi, and Kanai, Yosuke. Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems. United States: N. p., 2017. Web. doi:10.1063/1.4984939.
Yao, Yi, & Kanai, Yosuke. Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems. United States. doi:10.1063/1.4984939.
Yao, Yi, and Kanai, Yosuke. Wed . "Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems". United States. doi:10.1063/1.4984939.
@article{osti_1363701,
title = {Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems},
author = {Yao, Yi and Kanai, Yosuke},
abstractNote = {},
doi = {10.1063/1.4984939},
journal = {Journal of Chemical Physics},
number = 22,
volume = 146,
place = {United States},
year = {Wed Jun 14 00:00:00 EDT 2017},
month = {Wed Jun 14 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4984939

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Works referenced in this record:

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933