Open AccessTeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Author(s) -
Stefan Seritan,
Christoph Bannwarth,
B. Scott Fales,
Edward G. Hohenstein,
Sara I. L. Kokkila Schumacher,
Nathan Luehr,
James W. Snyder,
Changjiang Song,
Alexey V. Titov,
Ivan S. Ufimtsev,
Todd J. Martı́nez
Publication year - 2020
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0007615
Subject(s) - electronic structure , computational science , computer science , graphics , ab initio , leverage (statistics) , tensor (intrinsic definition) , statistical physics , chemistry , computational chemistry , physics , quantum mechanics , mathematics , computer graphics (images) , geometry , machine learning