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

Journal Article · · Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI:https://doi.org/10.1002/wcms.1494· OSTI ID:1656582
 [1];  [1];  [1];  [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [9];  [10];  [11];  [1]
  1. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Univ. of California, Merced, CA (United States)
  3. IBM, Yorktown Heights, NY (United States). Thomas J. Watson Research Center
  4. KTH Royal Inst. of Technology, Stockholm (Sweden)
  5. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  6. NVIDIA, Santa Clara, CA (United States)
  7. Adobe Inc., San Jose, CA (United States)
  8. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  9. Intel Corp., Santa Clara, CA (United States)
  10. Stanford Univ., CA (United States). School of Medicine
  11. Univ. of California, Davis, CA (United States)
+ Show Author Affiliations

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. Here, 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.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); US Department of the Navy, Office of Naval Research (ONR); German National Academy of Sciences Leopoldina
Grant/Contract Number:
AC02-76SF00515
OSTI ID:
1656582
Alternate ID(s):
OSTI ID: 1643177
Journal Information:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 2 Vol. 11; ISSN 1759-0876
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ab initio molecular dynamics
electronic structure
graphical processing units