TeraChem: Accelerating electronic structure and <i>ab initio</i> molecular dynamics with graphical processing units
Stefan Seritan, Christoph Bannwarth, B. Scott Fales, Edward G. Hohenstein, Sara Kokkila-Schumacher, Nathan Luehr, James W. Snyder, Chenchen Song, A.V. Titov, Ivan S. Ufimtsev, Todd J. Martı́nez
Abstract
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. 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.