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Francesco Evangelista, Ph.D. - Publications

Affiliations: 
Chemistry Emory University, Atlanta, GA 
Area:
multireference coupled cluster theory
Website:
http://www.evangelistalab.org/
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49 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
2023 Li S, Misiewicz JP, Evangelista FA. Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory. The Journal of Chemical Physics. 159. PMID 37712785 DOI: 10.1063/5.0159403  0.768
2023 Magoulas I, Evangelista FA. Unitary Coupled Cluster: Seizing the Quantum Moment. The Journal of Physical Chemistry. A. 127: 6567-6576. PMID 37523485 DOI: 10.1021/acs.jpca.3c02781  0.344
2023 Nandi A, Laude G, Khire SS, Gurav ND, Qu C, Conte R, Yu Q, Li S, Houston PL, Gadre SR, Richardson JO, Evangelista FA, Bowman JM. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society. 145: 9655-9664. PMID 37078852 DOI: 10.1021/jacs.3c00769  0.723
2023 Huang M, Evangelista FA. A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group. The Journal of Chemical Physics. 158: 124112. PMID 37003756 DOI: 10.1063/5.0137096  0.343
2022 He N, Li C, Evangelista FA. Second-Order Active-Space Embedding Theory. Journal of Chemical Theory and Computation. PMID 35175028 DOI: 10.1021/acs.jctc.1c01099  0.652
2021 Huang M, Li C, Evangelista FA. Theoretical Calculation of Core-Excited States along Dissociative Pathways beyond Second-Order Perturbation Theory. Journal of Chemical Theory and Computation. PMID 34964628 DOI: 10.1021/acs.jctc.1c00884  0.682
2021 Wang S, Li C, Evangelista FA. Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory. Journal of Chemical Theory and Computation. 17: 7666-7681. PMID 34839660 DOI: 10.1021/acs.jctc.1c00980  0.708
2021 Li C, Evangelista FA. Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics. The Journal of Chemical Physics. 155: 114111. PMID 34551530 DOI: 10.1063/5.0059362  0.635
2020 He N, Evangelista FA. A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations. The Journal of Chemical Physics. 152: 094107. PMID 33480706 DOI: 10.1063/1.5142481  0.377
2020 Xu Z, Huang Z, Li C, Huang T, Evangelista FA, Tang ML, Lian T. Tuning QD/mediator Interface for Optimal Efficiency of Quantum Dot Sensitized Near Infrared to Visible Photon Upconversion Systems. Acs Applied Materials & Interfaces. PMID 32677433 DOI: 10.1021/Acsami.0C10269  0.571
2020 Li C, Evangelista FA. Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations. The Journal of Chemical Physics. 152: 234116. PMID 32571040 DOI: 10.1063/5.0008353  0.693
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Evangelista FA, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.782
2020 Khamoshi A, Evangelista FA, Scuseria GE. Correlating AGP on a quantum computer Quantum Science and Technology. 6: 014004. DOI: 10.1088/2058-9565/abc1bb  0.349
2019 Evangelista FA, Chan GK, Scuseria GE. Exact parameterization of fermionic wave functions via unitary coupled cluster theory. The Journal of Chemical Physics. 151: 244112. PMID 31893918 DOI: 10.1063/1.5133059  0.542
2019 Wang S, Li C, Evangelista FA. Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory. The Journal of Chemical Physics. 151: 044118. PMID 31370522 DOI: 10.1063/1.5100175  0.689
2019 Zhang T, Li C, Evangelista FA. Improving the efficiency of the multireference driven similarity renormalization group via sequential transformation, density fitting, and the non-interacting virtual orbital approximation. Journal of Chemical Theory and Computation. PMID 31268704 DOI: 10.1021/acs.jctc.9b00353  0.688
2019 Li C, Lindh R, Evangelista FA. Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods. The Journal of Chemical Physics. 150: 144107. PMID 30981256 DOI: 10.1063/1.5088120  0.642
2019 Li C, Evangelista FA. Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group. Annual Review of Physical Chemistry. PMID 30893000 DOI: 10.1146/annurev-physchem-042018-052416  0.616
2018 Schriber JB, Hannon KP, Li C, Evangelista FA. A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes. Journal of Chemical Theory and Computation. PMID 30388005 DOI: 10.1021/acs.jctc.8b00877  0.624
2018 Evangelista FA. Perspective: Multireference coupled cluster theories of dynamical electron correlation. The Journal of Chemical Physics. 149: 030901. PMID 30037266 DOI: 10.1063/1.5039496  0.32
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Evangelista FA, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286  0.698
2018 Li C, Evangelista FA. Driven similarity renormalization group for excited states: A state-averaged perturbation theory. The Journal of Chemical Physics. 148: 124106. PMID 29604867 DOI: 10.1063/1.5019793  0.679
2018 Li C, Evangelista FA. Erratum: "Driven similarity renormalization group: Third-order multireference perturbation theory" [J. Chem. Phys. 146, 124132 (2017)]. The Journal of Chemical Physics. 148: 079902. PMID 29471654 DOI: 10.1063/1.5023904  0.66
2018 Li C, Evangelista FA. Erratum: "Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators" [J. Chem. Phys. 144, 164114 (2016)]. The Journal of Chemical Physics. 148: 079903. PMID 29471648 DOI: 10.1063/1.5023493  0.638
2017 Li C, Verma P, Hannon KP, Evangelista FA. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group. The Journal of Chemical Physics. 147: 074107. PMID 28830152 DOI: 10.1063/1.4997480  0.644
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, ... ... Evangelista FA, 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  0.793
2017 Li C, Evangelista FA. Driven similarity renormalization group: Third-order multireference perturbation theory. The Journal of Chemical Physics. 146: 124132. PMID 28388133 DOI: 10.1063/1.4979016  0.688
2016 Zhang T, Evangelista FA. A deterministic projector configuration interaction approach for the ground state of quantum many-body systems. Journal of Chemical Theory and Computation. PMID 27464301 DOI: 10.1021/acs.jctc.6b00639  0.323
2016 Hannon KP, Li C, Evangelista FA. An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory. The Journal of Chemical Physics. 144: 204111. PMID 27250283 DOI: 10.1063/1.4951684  0.707
2016 Li C, Evangelista FA. Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators. The Journal of Chemical Physics. 144: 164114. PMID 27131538 DOI: 10.1063/1.4947218  0.686
2015 Verma P, Derricotte WD, Evangelista FA. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory. Journal of Chemical Theory and Computation. PMID 26584082 DOI: 10.1021/Acs.Jctc.5B00817  0.326
2015 Li C, Evangelista FA. Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis. Journal of Chemical Theory and Computation. 11: 2097-108. PMID 26574413 DOI: 10.1021/acs.jctc.5b00134  0.676
2015 Derricotte WD, Evangelista FA. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory. Physical Chemistry Chemical Physics : Pccp. 17: 14360-74. PMID 25690350 DOI: 10.1039/c4cp05509h  0.335
2013 Evangelista FA, Shushkov P, Tully JC. Orthogonality constrained density functional theory for electronic excited states. The Journal of Physical Chemistry. A. 117: 7378-92. PMID 23590595 DOI: 10.1021/Jp401323D  0.364
2012 Evangelista FA, Gauss J. On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory Chemical Physics. 401: 27-35. DOI: 10.1016/J.Chemphys.2011.08.006  0.405
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/Wcms.93  0.752
2011 Evangelista FA, Gauss J. An orbital-invariant internally contracted multireference coupled cluster approach. The Journal of Chemical Physics. 134: 114102. PMID 21428602 DOI: 10.1063/1.3559149  0.332
2010 Cheng Q, Simmonett AC, Evangelista FA, Yamaguchi Y, Schaefer HF. Characterization of the BNNO Radical. Journal of Chemical Theory and Computation. 6: 1915-23. PMID 26615850 DOI: 10.1021/ct1001285  0.311
2010 Evangelista FA, Gauss J. Insights into the orbital invariance problem in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 133: 044101. PMID 20687627 DOI: 10.1063/1.3456546  0.375
2010 Jagau TC, Prochnow E, Evangelista FA, Gauss J. Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals. The Journal of Chemical Physics. 132: 144110. PMID 20405988 DOI: 10.1063/1.3370847  0.359
2010 Evangelista FA, Prochnow E, Gauss J, Schaefer HF. Perturbative triples corrections in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 132: 074107. PMID 20170215 DOI: 10.1063/1.3305335  0.371
2009 Prochnow E, Evangelista FA, Schaefer HF, Allen WD, Gauss J. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. The Journal of Chemical Physics. 131: 064109. PMID 19691380 DOI: 10.1063/1.3204017  0.633
2009 Lu T, Simmonett AC, Evangelista FA, Yamaguchi Y, Schaefer HF. Diphosphene and diphosphinylidene. The Journal of Physical Chemistry. A. 113: 13227-36. PMID 19594123 DOI: 10.1021/jp904028a  0.301
2009 Evangelista FA, Simmonett AC, Schaefer HF, Mukherjee D, Allen WD. A companion perturbation theory for state-specific multireference coupled cluster methods. Physical Chemistry Chemical Physics : Pccp. 11: 4728-41. PMID 19492126 DOI: 10.1039/B822910D  0.661
2009 Evangelista FA, Simmonett AC, Schaefer HF, Mukherjee D, Allen WD. A companion perturbation theory for state-specific multireference coupled cluster methods Physical Chemistry Chemical Physics. 11: 4728-4741. DOI: 10.1039/b822910d  0.62
2008 Evangelista FA, Simmonett AC, Allen WD, Schaefer HF, Gauss J. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. The Journal of Chemical Physics. 128: 124104. PMID 18376905 DOI: 10.1063/1.2834927  0.572
2007 Evangelista FA, Allen WD, Schaefer HF. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. The Journal of Chemical Physics. 127: 024102. PMID 17640114 DOI: 10.1063/1.2743014  0.652
2007 Simmonett AC, Evangelista FA, Allen WD, Schaefer HF. In search of definitive signatures of the elusive NCCO radical. The Journal of Chemical Physics. 127: 014306. PMID 17627345 DOI: 10.1063/1.2747241  0.553
2006 Evangelista FA, Allen WD, Schaefer HF. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. The Journal of Chemical Physics. 125: 154113. PMID 17059245 DOI: 10.1063/1.2357923  0.629
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