James W. Snyder

<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 · 291 citations · Full text

Engineering, Abstract Terachem, Electron Repulsion Integrals +21

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 · 147 citations · Full text

Rank-reduction Techniques, Engineering, Physics +15

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

James W. Snyder, Edward G. Hohenstein, Nathan Luehr et al. · The Journal of Chemical Physics · 2015 · 78 citations · Full text

Numerical Analysis, Engineering, Computational Chemistry +18

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

James W. Snyder, B. Scott Fales, Edward G. Hohenstein et al. · The Journal of Chemical Physics · 2017 · 75 citations

Spectral Theory, Numerical Analysis, Engineering +21

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D₃

James W. Snyder, Basile F. E. Curchod, Todd J. Martı́nez · The Journal of Physical Chemistry Letters · 2016 · 66 citations · Full text

Excited State Property, Vibronic Interaction, Engineering +14