Dr. A. Eugene DePrince III, Professor

Professional Preparation/Appointments

Ph.D. University of Chicago (2009)
Postdoc, Argonne National Laboratory (2010-2011)
Postdoc, Georgia Institute of Technology (2011-2013)

Contact Information

Email deprince@chem.fsu.edu
Office 3005 CSL 850.645.1291
Lab 4806 CSL  

Programs of Research


Research Specialties

Computational Chemistry

Research Interest

High-quality electronic structure software is an essential component of modern chemical research, and open-source software is particularly valuable. Our primary research efforts are dedicated to the development of open-source tools for modeling the electronic structure of complex molecules and materials. In particular, we develop computationally affordable methods for the accurate description of strongly correlated electrons and explicitly time-dependent light-matter interactions.


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N. Vu, I. Mitxelena, A. E. DePrince III, An adiabatic connection for doubly-occupied configuration interaction wave functions. J. Chem. Phys. 2019, 151, 244121.
D.R. Nascimento and A. E. DePrince III, A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy. J. Chem. Phys. 2019, 151, 204107.
J.W. Mullinax, L. N. Koulias, E. Maradzike, M. Mostafanejad, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, A heterogeneous CPU + GPU algorithm for variational two-electron reduced-density matrix driven complete active space self-consistent field theory. J. Chem. Theory Comput. 2019, 15, 6164-6178.
M. Mostafanejad and A. E. DePrince III, Combining pair-density functional theory and variational two-electron reduced-density matrix methods. J. Chem. Theory Comput. 2019, 15, 290-302.
J. W. Mullinax, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, Analytic energy gradients for variational two-electron reduced-density-matrix methods within the density fitting approximation. J. Chem. Theory Comput. 2019, 15, 276-289.