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Title: Efficient implementation of effective core potential integrals and gradients on graphical processing units

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4922844· OSTI ID:1228658
 [1];  [1];  [2];  [2];  [2];  [1]
  1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
  2. Institute for Physical Chemistry, Friedrich Schiller University Jena, Helmholtzweg 4, 07743 Jena, Germany
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Sponsoring Organization:
USDOE
OSTI ID:
1228658
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 143 Journal Issue: 1; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

References (49)

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Efficient implementation of effective core potential integrals and gradients on graphical processing units journal July 2015
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Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory journal May 2014
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How Does Peripheral Functionalization of Ruthenium(II)-Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck-Condon Point? journal April 2015
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Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen journal May 2014
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Longer time steps for molecular dynamics journal May 1999
Direct-Coupling O 2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts journal August 2011
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