Sara Kokkila-Schumacher

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

Stefan Seritan, Christoph Bannwarth, B. Scott Fales et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2020 · 310 citations · Full text

Natural Sciences, High-performance Computing, Physics +15

TeraChem: Accelerating electronic structure and <i>ab initio</i> molecular dynamics with graphical processing units

Stefan Seritan, Christoph Bannwarth, B. Scott Fales et al. · The Journal of Chemical Physics · 2020 · 159 citations · Full text

Natural Sciences, High-performance Computing, Physics +17

An Ab Initio Exciton Model Including Charge-Transfer Excited States

Xin Li, Robert M. Parrish, Fang Liu et al. · Journal of Chemical Theory and Computation · 2017 · 127 citations · Full text

Natural Sciences, Chemistry, Physics +15

Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2

Edward G. Hohenstein, Sara Kokkila-Schumacher, Robert M. Parrish et al. · The Journal of Chemical Physics · 2013 · 93 citations

Natural Sciences, Chemistry, Physics +15

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

Robert M. Parrish, C. David Sherrill, Edward G. Hohenstein et al. · The Journal of Chemical Physics · 2014 · 89 citations · Full text

Natural Sciences, Chemistry, Physics +15