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Quantum Chemistry on GPUS

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TeraChem is a powerful general-purpose quantum chemistry package developed in our group. By exploiting graphical processing units and designing the code from the ground up to expose parallel concurrency, we are able to accelerate Hartree-Fock and DFT calculations by several orders of magnitude over CPU based programs. This allows ab initio quantum mechanical calculations to be routinely performed on extremely large systems.

Related Publications

  • Nathan Luehr, Ivan S. Ufimtsev, and Todd J. Martínez, Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)Journal of Chemical Theory and Computation, 7, 949-954, 2011[link]
  • Nathan Luehr, Alex G. B. Jin, and Todd J. Martínez, Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)Journal of Chemical Theory and Computation, 11,4536-4544, 2015[link]
  • James W. Snyder Jr., Basile F. E. Curchod, and Todd J. Martínez, GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3Journal of Physical Chemistry Letters, 7, 2444-2449, 2016[link]
  • Basile F.E. Curchod, Aaron Sisto, and Todd J. Martínez, Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUsJournal of Physical Chemistry A, 121, 265-276, 2017[link]
  • Chenchen Song and Todd J. Martínez, Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsityJournal of Chemical Physics, 144, 174111, 2016[link]