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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:
Grant/Contract Number:
SC0018906 SciDAC
Type:
Publisher's Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Name: International Journal of Quantum Chemistry; Journal ID: ISSN 0020-7608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1479576

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., 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.. 2018. "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 = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}

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