The DePrince Research Group

Florida State University

(72) T. Zhang, S. Banerjee, L. N. Koulias, E. F. Valeev, A. E. DePrince III, and X. Li, submitted.
Dirac-Coulomb-Breit molecular mean-field exact-two-component relativistic equation-of-motion coupled-cluster

(71) D. W. Berry, N. C. Rubin, A. O. Elnabawy, G. Ahlers, A. E. DePrince III, J. Lee, C. Gogolin, and R. Babbush, submitted.
Quantum simulation of realistic materials in first quantization using non-local pseudopotentials

(70) A. E. DePrince III, Wiley Interdiscip. Rev. Comput. Mol. Sci. 14, e1702 (2024).
Variational determination of the two-electron reduced density matrix: A tutorial review

(69) D. B. Williams-Young, S. H. Yuwono, A. E. DePrince III, and C. Yang, J. Chem. Theory Comput. 19, 9177-9186 (2023).
Approximate exponential integrators for time-dependent equation-of-motion coupled-cluster theory

(68) Paul A. Johnson and A. E. DePrince III, J. Chem. Theory Comput. 19, 8129-8146 (2023).
Single reference treatment of strongly correlated H₄ and H₁₀ isomers with Richardson-Gaudin states

(67) J. J. Foley IV, J. F. McTauge, and A. E. DePrince III, Chem. Phys. Rev. 4, 041301 (2023).
Ab initio methods for polariton chemistry

(66) S. H. Yuwono and A. E. DePrince III, J. Chem. Phys. 159, 054113 (2023).
N-representability violations in truncated equation-of-motion coupled-cluster methods

(65) S. H. Yuwono, B. C. Cooper, T. Zhang, X. Li, and A. E. DePrince III, J. Chem. Phys. 159, 044113 (2023).
Time-dependent equation-of-motion coupled-cluster theory simulations with a defective Hamiltonian

(64) G. M. Jones, R. R. Li, A. E. DePrince III and K. Vogiatzis, J. Phys. Chem. Lett. 14, 6377-6385 (2023).
Data-driven refinement of electronic energies from two-electron reduced-density-matrix theory

(63) M. D. Liebenthal, N. Vu, A. E. DePrince III, J. Phys. Chem. A 127, 5264-5275 (2023).
Assessing effects the effects of orbital relaxation and the coherent-state transformation in in quantum electrodynamics density functional and coupled-cluster theories

(62) N. C. Rubin, D. W. Berry, F. D. Malone, A. F. White, T. Khattar, A. E. DePrince III, S. Sicolo, M. Kühn, M. Kaicher, J. Lee, and R. Babbush, PRX Quantum 4, 040303 (2023).
Fault-tolerant quantum simulation of materials using Bloch orbitals

(61) F. Kuriakose, M. Commodore, C. Hu. C. J. Fabiano, D. Sen, R. R. Li, S. Bisht, O. Ungor, X. Lin, G. F. Strouse, A. E. DePrince III, R. A. Lazenby, F. Mentink-Vigier, M. Shatruk, and I. Alabugin, J. Am. Chem. Soc. 144, 23448-23464 (2022).
Design and synthesis of Kekulé and non-Kekulé diradicaloids via radical peri-annulation strategy: the power of seven Clar's sextets

(60) N. Vu, G. M. McLeod, K. Hanson, and A. E. DePrince III, J. Phys. Chem. A 126, 9303-9312 (2022).
Enhanced diastereocontrol via strong light-matter interactions in an optical cavity

(59) J. D. Mallory and A. E. DePrince III, Phys. Rev. A, 106, 053710 (2022).
Reduced-density-matrix-based ab initio cavity quantum electrodynamics

(58) R. R. Li, N. C. Rubin, and A. E. DePrince III, J. Chem. Theory Comput. 18, 5966-5977 (2022).
Challenges for variational reduced-density-matrix theory: Total angular momentum constraints

(57) C. L. Cortes, A. E. DePrince III, and S. K. Gray, Phys. Rev. A 106, 042409 (2022).
Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

(56) M. D. Liebenthal, N. Vu, and A. E. DePrince III, J. Chem. Phys. 156, 054105 (2022).
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

(55) R. R. Li, M. D. Liebenthal, and A. E. DePrince III, J. Chem. Phys. 155, 174110 (2021).
Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions

(54) N. C. Rubin and A. E. DePrince III, Mol. Phys. 119, e1954709 (2021).
p^†q: A tool for prototyping many-body methods for quantum chemistry

(53) E. Epifanovsky et al., J. Chem. Phys. 155, 084801 (2021).
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(52) B. C. Cooper, L. N. Koulias, D. R. Nascimento, X. Li, and A. E. DePrince III, J. Phys. Chem. A, 125, 5438-5447 (2021).
Short iterative Lanczos integration in time-dependent equation-of-motion coupled-cluster theory

(51) A. E. DePrince III, J. Chem. Phys. 154, 094112 (2021).
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

(50) X. Li, N. Govind, C. Isborn, A. E. DePrince III, and K. Lopata, Chem. Rev. 120, 9951-9993 (2020).
Real-time time-dependent electronic structure theory

(49) E. Maradzike, M. Hapka, K. Pernal, and A. E. DePrince III, J. Chem. Theory Comput. 16, 4351-4360 (2020).
Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection

(48) N. Vu and A. E. DePrince III, J. Chem. Phys. 152, 244103 (2020).
Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations (bibtex)

(47) 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 III, A. Y. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, R. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020).
Psi4 1.4: Open-source software for high-throughput quantum chemistry (bibtex)

(46) M. Mostafanejad, M. D. Liebenthal, and A. E. DePrince III, J. Chem. Theory Comput., 16, 2274-2283 (2020).
Global hybrid multiconfiguration pair-density functional theory (bibtex)

(45) D. B. Williams-Young, A. Petrone, S. Sun, T. F. Stetina, P. Lestrange, C. E. Hoyer, D. R. Nascimento, L. Koulias, A. Wildman, J. Kasper, J. J. Goings, F. Ding, A. E. DePrince III, E. F. Valeev, and X. Li, Wiley Interdiscip. Rev. Comput. Mol. Sci. 10, e1436 (2020).
The Chronus Quantum (ChronusQ) software package (bibtex)

(44) N. Vu, I. Mitxelena, and A. E. DePrince III, J. Chem. Phys. 151, 244121 (2019).
An adiabatic connection for doubly-occupied configuration interaction wave functions (bibtex)

(43) M. Mostafanejad, J. Haney, and A. E. DePrince III, Phys. Chem. Chem. Phys., 21, 26492-26501 (2019).
Kinetic-energy-based error quantification in Kohn-Sham density functional theory (bibtex)

(42) D. R. Nascimento and A. E. DePrince III, J. Chem. Phys., 151, 204107 (2019).
A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy (bibtex)

(41) A. Dragulescu-Andrasi, A. Filatov, R. Oakley, X. Li, K. Lekin, A. Huq, C. Pak, S. Greer, J. McKay, M. Jo, J. Lengyel, I. Hung, E. Maradzike, A. E. DePrince III, S. Stoian, S. Hill, Y.-Y. Hu, and M. Shatruk, J. Am. Chem. Soc. 141, 17989-17994 (2019).
Radical dimerization in plastic organic crystal leads to structural and magnetic bistability with wide thermal hysteresis (bibtex)

(40) L. N. Koulias, D. B. Williams-Young, D. R. Nascimento, A. E. DePrince III, and X. Li, J. Chem. Theory Comput. 15, 6617-6624 (2019).
Relativistic real-time time-dependent equation-of-motion coupled-cluster (bibtex)

(39) J. W. Mullinax, L. N. Koulias, E. Maradzike, M. Mostafanejad, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput. 15, 6164-6178 (2019).
A heterogeneous CPU + GPU algorithm for variational two-electron reduced-density matrix driven complete active space self-consistent field theory (bibtex)

(38) R. R. Li and A. E. DePrince III, Phys. Rev. A 100, 032509 (2019).
Orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix (bibtex)

(37) M. Mostafanejad and A. E. DePrince III, J. Chem. Theory Comput. 15, 290-302 (2019).
Combining pair-density functional theory and variational two-electron reduced-density matrix methods (bibtex)

(36) J. W. Mullinax, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput. 15, 276-289 (2019).
Analytic energy gradients for variational two-electron reduced-density-matrix methods within the density fitting approximation (bibtex)

(35) E. Maradzike and A. E. DePrince III, J. Chem. Phys. 149, 234101 (2018).
Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation. (bibtex)

(34) T. Banerjee, S. P. Hill, M. Hermosilla-Palacios, B. D. Piercy, J. Haney, B. Casale, A. E. DePrince III, M. D. Losego, V. D. Kleiman, and K. Hanson, J. Phys. Chem. C 122, 28478-28490 (2018).
Diphenylisobenzofuran bound to nanocrystalline metal oxides: excimer formation, singlet fission, electron injection, and low energy sensitization (bibtex)

(33) N. Eldabagh, M. Micek, A. E. DePrince III, and J. J. Foley IV, J. Phys. Chem. C 122, 18256-18265 (2018).
Resonance energy transfer mediated by metal-dielectric composite nanostructures (bibtex)

(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, 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 III, T. D. Crawford, K. Patkowski, and C. D. Sherrill, J. Chem. Theory Comput. 14, 3504-3511 (2018).
Psi4NumPy: An interactive quantum chemistry programming environment for reference implementations and rapid development (bibtex)

(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. 13, 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, P. Verma, 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