The DePrince Research Group


                           





Publications


Florida State University

(33) N. Eldabagh, M. Micek, A. E. DePrince III, and J. J. Foley IV, under revision.
Resonance energy transfer mediated by metal-dielectric composite nanostructures

(32) 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. Abbot, E. Berquist, M. H. Lechner, L. dos Anjos Cunha, A. Heide, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince III, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput. Article ASAP (2018).
Psi4NumPy: An interactive quantum chemistry programming environment for reference implementations and rapid development

(31) D. R. Nascimento and A. E. DePrince III, J. Chem. Theory Comput. 14, 2418-2426 (2018).
Spatial and spin symmetry breaking in semidefinite-programming-based Hartree-Fock theory (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

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

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

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 (bibtex)

(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 (bibtex)

(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 (bibtex)

(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 (bibtex)

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

(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

(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

(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

(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

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

(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

(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

(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

(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

(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

(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

(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

(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

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



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