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., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.
Seritan, Stefan, Bannwarth, Christoph, Fales, B. Scott, Hohenstein, Edward G., Kokkila-Schumacher, Sara L., Luehr, Nathan, Snyder, James W., Song, Chenchen, Titov, Alexey V., Ufimtsev, Ivan S., & Martínez, Todd J. (2020). TeraChem: Accelerating electronic structure and <em>ab initio</em> molecular dynamics with graphical processing units. Journal of Chemical Physics, 152(22). https://doi.org/10.1063/5.0007615
@article{osti_1647459,
author = {Seritan, Stefan and Bannwarth, Christoph and Fales, B. Scott and Hohenstein, Edward G. and Kokkila-Schumacher, Sara L. and Luehr, Nathan and Snyder, James W. and Song, Chenchen and Titov, Alexey V. and Ufimtsev, Ivan S. and others},
title = {TeraChem: Accelerating electronic structure and <em>ab initio</em> molecular dynamics with graphical processing units},
annote = {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., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.},
doi = {10.1063/5.0007615},
url = {https://www.osti.gov/biblio/1647459},
journal = {Journal of Chemical Physics},
issn = {ISSN 0021-9606},
number = {22},
volume = {152},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2020},
month = {06}}
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 200, Issue 1063, p. 542-554https://doi.org/10.1098/rspa.1950.0036