TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Autor:	Chenchen Song, Stefan Seritan, Todd J. Martínez, Xin Li, Ivan S. Ufimtsev, Christoph Bannwarth, Christine M. Isborn, Sara I. L. Kokkila-Schumacher, Fang Liu, Nathan Luehr, Bryan S. Fales, Edward G. Hohenstein, Lee-Ping Wang, James W. Snyder, Alexey V. Titov
Rok vydání:	2020
Předmět:	Physics Ab initio molecular dynamics Computational Mathematics Graphical processing unit Scale (ratio) Materials Chemistry Electronic structure Physical and Theoretical Chemistry Biochemistry Computer Science Applications Computational science
Zdroj:	WIREs Computational Molecular Science. 11
ISSN:	1759-0884 1759-0876
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0f29023da909867d0e5ead3154127eeb https://doi.org/10.1002/wcms.1494 Zobrazit plný text záznamu Plný text