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Albert E. DePrince, Ph.D. - Publications

Affiliations: 
2009 Chemistry University of Chicago, Chicago, IL 
Area:
theoretical chemistry
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33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Maradzike E, Hapka M, Pernal K, DePrince AE. Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection. Journal of Chemical Theory and Computation. PMID 32538086 DOI: 10.1021/Acs.Jctc.0C00324  0.476
2020 Mostafanejad M, Liebenthal MD, DePrince AE. Global Hybrid Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 16: 2274-2283. PMID 32101416 DOI: 10.1021/acs.jctc.9b01178  0.434
2019 Vu N, Mitxelena I, DePrince AE. An adiabatic connection for doubly-occupied configuration interaction wave functions. The Journal of Chemical Physics. 151: 244121. PMID 31893894 DOI: 10.1063/1.5130660  0.47
2019 Mostafanejad M, Haney J, DePrince AE. Kinetic-energy-based error quantification in Kohn-Sham density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 31776527 DOI: 10.1039/c9cp04595c  0.392
2019 Mullinax JW, Maradzike E, Koulias LN, Mostafanejad M, Epifanovsky E, Gidofalvi G, DePrince AE. Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory. Journal of Chemical Theory and Computation. PMID 31553602 DOI: 10.1021/Acs.Jctc.9B00768  0.722
2019 Li RR, DePrince AE. Orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix Physical Review A. 100. DOI: 10.1103/PhysRevA.100.032509  0.402
2018 Maradzike E, DePrince AE. Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation. The Journal of Chemical Physics. 149: 234101. PMID 30579305 DOI: 10.1063/1.5048924  0.434
2018 Mostafanejad M, DePrince AE. Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods. Journal of Chemical Theory and Computation. 15: 290-302. PMID 30557027 DOI: 10.1021/acs.jctc.8b00988  0.524
2018 Mullinax JW, Epifanovsky E, Gidofalvi G, DePrince AE. Analytic energy gradients for variational two-electron reduced-density matrix methods within the density-fitting approximation. Journal of Chemical Theory and Computation. PMID 30495955 DOI: 10.1021/Acs.Jctc.8B00973  0.773
2018 Nascimento DR, DePrince AE. Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory. Journal of Chemical Theory and Computation. PMID 29595979 DOI: 10.1021/acs.jctc.7b01288  0.373
2018 Eldabagh N, Micek M, DePrince AE, Foley JJ. Resonance Energy Transfer Mediated by Metal–Dielectric Composite Nanostructures The Journal of Physical Chemistry C. 122: 18256-18265. DOI: 10.1021/Acs.Jpcc.8B04419  0.547
2017 Maradzike E, Gidofalvi G, Turney JM, Schaefer HF, DePrince AE. Analytic energy gradients for variational two-electron reduced-density-matrix-driven complete active space self-consistent field theory. Journal of Chemical Theory and Computation. PMID 28731720 DOI: 10.1021/Acs.Jctc.7B00366  0.721
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174  0.398
2017 DePrince AE. Variational optimization of the two-electron reduced-density matrix under pure-state N-representability conditions. The Journal of Chemical Physics. 145: 164109. PMID 27802640 DOI: 10.1063/1.4965888  0.44
2016 Fosso-Tande J, Nguyen TS, Gidofalvi G, DePrince AE. Large-scale v2RDM-driven CASSCF methods. Journal of Chemical Theory and Computation. PMID 27065086 DOI: 10.1021/Acs.Jctc.6B00190  0.751
2015 Nascimento DR, DePrince AE. Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory. The Journal of Chemical Physics. 143: 214104. PMID 26646866 DOI: 10.1063/1.4936348  0.309
2014 Nascimento DR, DePrince AE. A Parametrized Coupled-Pair Functional for Molecular Interactions: PCPF-MI. Journal of Chemical Theory and Computation. 10: 4324-31. PMID 26588129 DOI: 10.1021/ct500462p  0.465
2014 Jeffcoat DB, DePrince AE. N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method. The Journal of Chemical Physics. 141: 214104. PMID 25481126 DOI: 10.1063/1.4902757  0.377
2014 Kennedy MR, McDonald AR, DePrince AE, Marshall MS, Podeszwa R, Sherrill CD. Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory. The Journal of Chemical Physics. 140: 121104. PMID 24697416 DOI: 10.1063/1.4869686  0.319
2013 DePrince AE, Sherrill CD. Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals. Journal of Chemical Theory and Computation. 9: 293-9. PMID 26589031 DOI: 10.1021/Ct300780U  0.375
2013 Deprince AE, Sherrill CD. Accurate noncovalent interaction energies using truncated basis sets based on frozen natural orbitals Journal of Chemical Theory and Computation. 9: 293-299. DOI: 10.1021/ct300780u  0.386
2012 Deprince AE, Mazziotti DA. Connection of an elementary class of parametric two-electron reduced-density-matrix methods to the coupled electron-pair approximations Molecular Physics. 110: 1917-1925. DOI: 10.1080/00268976.2012.695027  0.644
2011 DePrince AE, Hammond JR. Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method. Journal of Chemical Theory and Computation. 7: 1287-95. PMID 26610123 DOI: 10.1021/Ct100584W  0.35
2011 DePrince AE, Pelton M, Guest JR, Gray SK. Emergence of excited-state plasmon modes in linear hydrogen chains from time-dependent quantum mechanical methods. Physical Review Letters. 107: 196806. PMID 22181635 DOI: 10.1103/Physrevlett.107.196806  0.358
2011 Schwerdtfeger CA, DePrince AE, Mazziotti DA. Testing the parametric two-electron reduced-density-matrix method with improved functionals: application to the conversion of hydrogen peroxide to oxywater. The Journal of Chemical Physics. 134: 174102. PMID 21548668 DOI: 10.1063/1.3585568  0.737
2010 DePrince AE, Mazziotti DA. Isomerization of nitrosomethane to formaldoxime: energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method. The Journal of Chemical Physics. 133: 034112. PMID 20649313 DOI: 10.1063/1.3458641  0.714
2010 DePrince AE, Mazziotti DA. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method. The Journal of Chemical Physics. 132: 034110. PMID 20095731 DOI: 10.1063/1.3283052  0.697
2009 DePrince AE, Mazziotti DA. Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method. The Journal of Chemical Physics. 130: 164109. PMID 19405563 DOI: 10.1063/1.3116789  0.736
2008 DePrince AE, Mazziotti DA. Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN < = > HNC isomerization. The Journal of Physical Chemistry. B. 112: 16158-62. PMID 19367796 DOI: 10.1021/Jp805752F  0.7
2008 DePrince AE, Kamarchik E, Mazziotti DA. Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries. The Journal of Chemical Physics. 128: 234103. PMID 18570487 DOI: 10.1063/1.2937454  0.766
2008 DePrince AE, Mazziotti DA. Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN # HNC isomerization Journal of Physical Chemistry B. 112: 16158-16162. DOI: 10.1021/jp805752f  0.616
2007 DePrince AE, Mazziotti DA. Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation. The Journal of Chemical Physics. 127: 104104. PMID 17867734 DOI: 10.1063/1.2768354  0.618
2007 Deprince AE, Mazziotti DA. Parametric approach to variational two-electron reduced-density-matrix theory Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.042501  0.725
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