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Title: Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [2]
  1. Department of Chemistry and The PULSE Institute, Stanford University, Stanford California, SLAC National Accelerator Laboratory, Menlo Park California, Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge Massachusetts
  2. Department of Chemistry and The PULSE Institute, Stanford University, Stanford California, SLAC National Accelerator Laboratory, Menlo Park California
  3. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge Massachusetts
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1479576
Grant/Contract Number:  
SC0018906 SciDAC
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Name: International Journal of Quantum Chemistry Journal Volume: 119 Journal Issue: 1; Journal ID: ISSN 0020-7608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Fang, Sanchez, David M., Kulik, Heather J., and Martínez, Todd J. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models. United States: N. p., 2018. Web. doi:10.1002/qua.25760.
Liu, Fang, Sanchez, David M., Kulik, Heather J., & Martínez, Todd J. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models. United States. doi:10.1002/qua.25760.
Liu, Fang, Sanchez, David M., Kulik, Heather J., and Martínez, Todd J. Thu . "Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models". United States. doi:10.1002/qua.25760.
@article{osti_1479576,
title = {Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models},
author = {Liu, Fang and Sanchez, David M. and Kulik, Heather J. and Martínez, Todd J.},
abstractNote = {},
doi = {10.1002/qua.25760},
journal = {International Journal of Quantum Chemistry},
number = 1,
volume = 119,
place = {United States},
year = {Thu Oct 11 00:00:00 EDT 2018},
month = {Thu Oct 11 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 11, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

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


General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112