B.S. Washington College, 2003-2007
Ph.D. Georgia Institute of Technology, 2007-2011
Postdoc Stanford University, 2011-2014
General Chemistry II (Chem 10401)
Physical Chemistry II (Chem 33200)
My research is in the area of theoretical chemistry with an emphasis on electronic structure theory. I develop highly efficient algorithms for performing quantum mechanical computations on chemical systems of unprecedented size. My primary application of these methods is to study photochemical processes in the condensed phase.
"Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units," E. G. Hohenstein, M. E. F. Bouduban, C. Song, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Phys. 143, 014111 (2015).
“An Atomic Orbital-Based Formulation of the Complete Active Space Self-Consistent Field Method on Graphical Processing Units,” E. G. Hohenstein, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Phys. 142, 224103 (2015).
“Communication: Acceleration of Coupled Cluster Singles and Doubles via Orbital-Weighted Least-Squares Tensor Hypercontraction,” R. M. Parrish, C. D. Sherrill, E. G. Hohenstein, S. I. L. Kokkila, and T. J. Martínez, J. Chem. Phys. 140, 181102 (2014).
“Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time,” E. G. Hohenstein, S. I. L. Kokkila, R. M. Parrish, and T. J. Martínez, J. Phys. Chem. B 117, 12972 (2013).
“Tensor Hypercontraction Density Fitting. I. Quartic Scaling Second- and Third-Order Møller-Plesset Perturbation Theory,” E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012).