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A. Eugene DePrince
Postdoctoral Researcher
 
Educational Background
  • Ph.D. (Chemistry), University of Chicago, 2009
  • M.S. (Chemistry), University of Chicago, 2006
  • B.S. (Chemistry), University of Tennessee, 2005
Awards
  • Freud Scholar Fellowship, University of Chicago, 2005
  • NDSEG Research Fellowship, Department of Defense, 2005-2008
  • Computational Postdoctoral Fellowship, Argonne National Laboratory, 2010-2011
  • NSF American Competitiveness in Chemistry Postdoctoral Research Fellowship, 2011-2013
Research Interests

     Developing efficient implementations of high-accuracy many-body methods, specifically the CCSD and CCSD(T) methods, for modern multicore and many-core architectures.

 
Representative Publications

`` PSI4 1.4: Open-Source Software for High-Throughput Quantum Chemistry,'' D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer, A. Yu. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020) (doi: 10.1063/5.0006002)

`` PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development,'' D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput. 14, 3504-3511 (2018) (doi: 10.1021/acs.jctc.8b00286)

``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)

``Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene,'' M. R. Kennedy, A. Ringer McDonald, A. E. DePrince, M. S. Marshall, R. Podeszwa, and C. D. Sherrill, J. Chem. Phys. 140, 121104 (2014) (doi: 10.1063/1.4869686)

``Density-Fitted Singles and Doubles Coupled Cluster On Graphics Processing Units,'' A. E. DePrince, M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Mol. Phys. 112, 844-852 (2014) (doi: 10.1080/00268976.2013.874599)

``Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a T1-Transformed Hamiltonian,'' A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687-2696 (2013) (doi: 10.1021/ct400250u)

``Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based On Frozen Natural Orbitals,'' A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 293-299 (2013) (doi: 10.1021/ct300780u)


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