The DePrince Research Group


                           





Publications


Florida State University

(30) E. Maradzike, G. Gidofalvi, J. M. Turney, H. F. Schaefer III, and A. E. DePrince III, J. Chem. Theory Comput. 19, 4113-4122 (2017).
"Analytic energy gradients for variational two-electron reduced-density-matrix-driven complete active space self-consistent field theory."
JCTC link

(29) D. R. Nascimento and A. E. DePrince, III, J. Phys. Chem. Lett. 8, 2951-2957 (2017).
"Simulation of near-edge X-ray absorption fine structure with time-dependent equation-of-motion coupled-cluster theory"
JPCL link

(28) R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Y. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, X. Wang, B. P. Pritchard, H. F. Schaefer III, 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).
"Psi4 1.1: An open-source electronic structure program emphasizing automation, advanced libraries, and interoperability."
JCTC link

(27) D. R. Nascimento and A. E. DePrince, III, J. Chem. Theory Comput. 12, 5834-5840 (2016).
"Linear absorption spectra from explicitly time-dependent equation-of-motion coupled-cluster theory"
JCTC link

(26) A. E. DePrince, III, J. Chem. Phys. 145, 164109 (2016).
"Variational optimization of the two-electron reduced-density matrix under pure-state N-representability conditions"
JCP link

(25) J. Fosso-Tande, T.-S. Nguyen, G. Gidofalvi, and A. E. DePrince, III, J. Chem. Theory Comput. 12, 2260-2271 (2016).
"Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods"
JCTC link

(24) J. Fosso-Tande, D. R. Nascimento, and A. E. DePrince, III, Mol. Phys. 114, 423-430 (2016).
"Accuracy of two-particle N-representability conditions for describing different spin states and the singlet-triplet gap in the linear acene series"
Mol Phys link

(23) D. R. Nascimento and A. E. DePrince, III, J. Chem. Phys. 143, 214104 (2015).
"Modelling plasmon-molecule interactions using quantized radiation fields within time-dependent electronic structure theory"
JCP link

(22) S. K. Cary, M. Vasiliu, R. E. Baumbach, J. T. Stritzinger, T. D. Green, K. Diefenbach, J. N. Cross, K. L. Knappenberger, G. Liu, M. A. Silver, A. E. DePrince, M. J. Polinski, S. M. Van Cleve, J. H. House, N. Kikugawa, A. Gallagher, A. A. Arico, D. A. Dixon, and T. E. Albrecht-Schmitt, Nat. Commun. 6 , 6827 (2015).
"Emergence of californium as the second transitional element in the actinide series"
Nature link

(21) D. B. Jeffcoat and A. E. DePrince III, J. Chem. Phys. 141 , 214104 (2014).
"N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method"
JCP link

(20) D. R. Nascimento and A. E. DePrince III, J. Chem. Theory Comput. 10 , 4324-4331 (2014).
"A parametrized coupled-pair functional for molecular interactions: PCPF-MI"
JCTC link

Georgia Institute of Technology

(19) A. E. DePrince III, M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Mol. Phys. 112, 844-852 (2014).
"Density-fitted singles and doubles coupled cluster on graphics processing units"
Mol Phys link

(18) M. R. Kennedy, A. R. McDonald, A. E. DePrince III, M. S. Marshall, R. Podeszwa, and C. D. Sherrill, J. Chem. Phys. 140, 121104 (2014).
"Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory"
JCP link

(17) A. E. DePrince III and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687-2696 (2013).
"Accuracy and efficiency of coupled-cluster theory using density fitting / Cholesky decomposition, frozen natural orbitals, and a t1-transformed Hamiltonian"
JCTC link

(16) A. E. DePrince III and C. David Sherrill, J. Chem. Theory Comput. 9, 293-299 (2013).
"Accurate noncovalent interaction energies using truncated basis sets based on frozen natural orbitals"
JCTC link

Argonne National Laboratory

(15) A. Chen, R. L. Miller, A. E. DePrince III, A. Joshi-Imre, E. Shevchenko, L. E. Ocola, S. K. Gray, U. Welp, and V. K. Vlasko-Vlasov, Small 9, 1939-1946 (2013).
"Plasmonic amplifiers: engineering giant light enhancements by tuning resonances in multiscale plasmonic nanostructures"
Small link

(14) A. E. DePrince III, M. Pelton, J. R. Guest, and S. K. Gray, Phys. Rev. Lett. 107, 196806 (2011).
"Emergence of excited-state plasmon modes in linear hydrogen chains from time-dependent quantum mechanical methods"
PRL link

(13) A. Chen, A. E. DePrince III, A. Demortiere, A. Joshi-Imre, E. V. Shevchenko, S. K. Gray, U. Welp, and V. K. Vlasko-Vlasov, Small 7, 2365-2371 (2011).
"Self-assembled large Au nanoparticle arrays with regular hot spots for SERS"
Small link

(12) A. E. DePrince III and J. R. Hammond, J. Chem. Theory Comput. 7, 1287-1295 (2011).
"Coupled cluster theory on graphics processing units I: The coupled cluster doubles method"
JCTC link

(11) Y. Wang, A. E. Deprince III, S. K. Gray, X. M. Lin, and M. Pelton, J. Phys. Chem. Lett. 1, 2692 (2010).
"Solvent-mediated end-to-end assembly of gold nanorods"
JPCL link

University of Chicago

(10) A. E. DePrince III and D. A. Mazziotti, Mol. Phys. 110, 1917-1925 (2012).
"Connection of an elementary class of parametric two-electron reduced-density-matrix methods to the coupled electron-pair approximation"
Mol Phys link

(9) C. A. Schwerdtfeger, A. E. DePrince III, and D. A. Mazziotti, J . Chem. Phys. 134, 174102 (2011).
"Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater"
JCP link

(8) A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 133, 034112 (2010).
"Isomerization of nitrosomethane to formaldoxime: Energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method"
JCP link

(7) A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 132, 034110 (2010).
"Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method"
JCP link

(6) A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 130, 164109 (2009).
"Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method"
JCP link

(5) A. E. DePrince III and D. A. Mazziotti, J. Phys. Chem. B 112, 16158 (2008).
"Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN-HNC isomerization"
JPCB link

(4) A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 128, 234103 (2008).
"Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries"
JCP link

(3) A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 76, 042501 (2007).
"Parametric approach to variational two-electron reduced-density-matrix theory"
PRA link

(2) A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 127, 104104 (2007).
"Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrodinger equation"
JCP link


University of Tennessee

(1) A. E. DePrince and R. J. Hinde, Nanoscale Res. Lett. 5, 592 (2010).
"Accurate computation of electric field enhancement factors for metallic nanoparticles using the discrete dipole approximation"
NRL link



Book Chapters


A. E. DePrince III, J. R. Hammond, and C. D. Sherrill in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, R. Walker and A. Goetz, Eds. (Wiley: New York, 2015, ISBN: 978-1118661789).
"Iterative coupled-cluster methods on graphics processing units."
Wiley link