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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 Volume: 146; Journal Issue: 22; Related Information: CHORUS Timestamp: 2018-02-14 11:25:28; 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
This content will become publicly available on June 12, 2018
Publisher's Accepted Manuscript

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  • We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less
  • One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developedmore » a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.« less
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  • A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented in this paper. The final 12-parameter functional form is selected from approximately 10 × 10 9 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearlymore » 5000 data points clearly surpasses that of all of the tested density functionals. Finally, in order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.« less