Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory-Reference-Cited by-同舟云学术

Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory

Published:2019-09-25 Issue:11 Volume:15 Page:6164-6178
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mullinax J. Wayne¹,Maradzike Elvis¹,Koulias Lauren N.¹,Mostafanejad Mohammad¹,Epifanovsky Evgeny²,Gidofalvi Gergely³,DePrince A. Eugene¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, United States

2. Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States

3. Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, United States

Funder

Army Research Office

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00768

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5. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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