Ontology highlight
ABSTRACT:
SUBMITTER: Seritan S
PROVIDER: S-EPMC7928072 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
Seritan Stefan S Bannwarth Christoph C Fales B Scott BS Hohenstein Edward G EG Kokkila-Schumacher Sara I L SIL Luehr Nathan N Snyder James W JW Song Chenchen C Titov Alexey V AV Ufimtsev Ivan S IS Martínez Todd J TJ
The Journal of chemical physics 20200601 22
Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem's speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Co ...[more]