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TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Author(s) -
Seritan Stefan,
Bannwarth Christoph,
Fales Bryan S.,
Hohenstein Edward G.,
Isborn Christine M.,
KokkilaSchumacher Sara I. L.,
Li Xin,
Liu Fang,
Luehr Nathan,
Snyder James W.,
Song Chenchen,
Titov Alexey V.,
Ufimtsev Ivan S.,
Wang LeePing,
Martínez Todd J.
Publication year - 2020
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1494
Subject(s) - electronic structure , computational science , computer science , ab initio , quantum chemistry , graphics , cuda , graphics processing unit , molecular dynamics , leverage (statistics) , chemistry , computational chemistry , physics , parallel computing , quantum mechanics , artificial intelligence , computer graphics (images) , electrode , electrochemistry
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure calculations to facilitate ab initio molecular dynamics studies of large biochemical systems such as photoswitchable proteins and multichromophoric antenna complexes. Originally developed for videogaming applications, graphics processing units (GPUs) offered a low‐cost parallel computer architecture that became more accessible for general‐purpose GPU computing with the release of CUDA in 2007. The evaluation of the electron repulsion integrals (ERIs) is a major bottleneck in electronic structure codes and provides an attractive target for acceleration on GPUs. Thus, highly efficient routines for evaluation of and contractions between the ERIs and density matrices were implemented in TeraChem. Electronic structure methods were developed and implemented to leverage these integral contraction routines, resulting in the first quantum chemistry package designed from the ground up for GPUs. This GPU acceleration makes TeraChem capable of performing large‐scale ground and excited state calculations in the gas and condensed phase. Today, TeraChem's speed forms the basis for a suite of quantum chemistry applications, including optimization and dynamics of proteins, automated and interactive chemical discovery tools, and large‐scale nonadiabatic dynamics simulations. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Structure and Mechanism > Computational Biochemistry and Biophysics