TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Author:

Seritan Stefan12ORCID,Bannwarth Christoph12ORCID,Fales B. Scott12ORCID,Hohenstein Edward G.12ORCID,Kokkila-Schumacher Sara I. L.3ORCID,Luehr Nathan4ORCID,Snyder James W.5,Song Chenchen67ORCID,Titov Alexey V.8,Ufimtsev Ivan S.9ORCID,Martínez Todd J.12ORCID

Affiliation:

1. Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA

2. SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

3. IBM, Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA

4. NVIDIA, Santa Clara, California 95051, USA

5. Adobe, San Jose, California 95110, USA

6. Department of Physics, University of California Berkeley, Berkeley, California 94720, USA

7. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

8. Intel Corporation, Santa Clara, California 95054, USA

9. Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94305, USA

Funder

U.S. Department of Energy

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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