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Title: A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA
  2. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Basel, Switzerland
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1505017
Grant/Contract Number:  
AC02-05CH11231
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: 150 Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Cheng, Lixue, Welborn, Matthew, Christensen, Anders S., and Miller, III, Thomas F. A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules. United States: N. p., 2019. Web. doi:10.1063/1.5088393.
Cheng, Lixue, Welborn, Matthew, Christensen, Anders S., & Miller, III, Thomas F. A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules. United States. doi:10.1063/1.5088393.
Cheng, Lixue, Welborn, Matthew, Christensen, Anders S., and Miller, III, Thomas F. Sun . "A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules". United States. doi:10.1063/1.5088393.
@article{osti_1505017,
title = {A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules},
author = {Cheng, Lixue and Welborn, Matthew and Christensen, Anders S. and Miller, III, Thomas F.},
abstractNote = {},
doi = {10.1063/1.5088393},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 150,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 4, 2020
Publisher's Accepted Manuscript

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Works referenced in this record:

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

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001