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Title: Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1546404
Grant/Contract Number:  
SC0019410
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Lei, Xiangyun, and Medford, Andrew J. Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.063801.
Lei, Xiangyun, & Medford, Andrew J. Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors. United States. doi:10.1103/PhysRevMaterials.3.063801.
Lei, Xiangyun, and Medford, Andrew J. Wed . "Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors". United States. doi:10.1103/PhysRevMaterials.3.063801.
@article{osti_1546404,
title = {Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors},
author = {Lei, Xiangyun and Medford, Andrew J.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.063801},
journal = {Physical Review Materials},
number = 6,
volume = 3,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Inhomogeneous Electron Gas
journal, November 1964


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495