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Francesco Evangelista
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
11882017
Psi4: an open‐source ab initio electronic structure program
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012
11242012
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
6292020
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
FA Evangelista, WD Allen, HF Schaefer
The Journal of chemical physics 127 (2), 2007
2922007
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
JB Schriber, FA Evangelista
The Journal of chemical physics 144 (16), 2016
2642016
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
FA Evangelista, WD Allen, HF Schaefer
The Journal of chemical physics 125 (15), 2006
2412006
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
2092012
An orbital-invariant internally contracted multireference coupled cluster approach
FA Evangelista, J Gauss
The Journal of chemical physics 134 (11), 2011
1742011
Exact parameterization of fermionic wave functions via unitary coupled cluster theory
FA Evangelista, GK Chan, GE Scuseria
The Journal of chemical physics 151 (24), 2019
1662019
A multireference quantum Krylov algorithm for strongly correlated electrons
NH Stair, R Huang, FA Evangelista
Journal of chemical theory and computation 16 (4), 2236-2245, 2020
1602020
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
FA Evangelista, AC Simmonett, WD Allen, HF Schaefer, J Gauss
The Journal of chemical physics 128 (12), 2008
1452008
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
1422018
Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista
The Journal of Chemical Physics 149 (3), 2018
1402018
Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better
FA Evangelista
The Journal of chemical physics 134 (22), 2011
1372011
Adaptive multiconfigurational wave functions
FA Evangelista
The Journal of Chemical Physics 140 (12), 2014
1242014
Mapping the 3D orientation of piconewton integrin traction forces
JM Brockman, AT Blanchard, V Pui-Yan, WD Derricotte, Y Zhang, ME Fay, ...
Nature methods 15 (2), 115-118, 2018
1202018
A driven similarity renormalization group approach to quantum many-body problems
FA Evangelista
The Journal of chemical physics 141 (5), 2014
1162014
Perturbative triples corrections in state-specific multireference coupled cluster theory
FA Evangelista, E Prochnow, J Gauss, HF Schaefer
The Journal of chemical physics 132 (7), 2010
1112010
Adaptive configuration interaction for computing challenging electronic excited states with tunable accuracy
JB Schriber, FA Evangelista
Journal of chemical theory and computation 13 (11), 5354-5366, 2017
1022017
Orthogonality constrained density functional theory for electronic excited states
FA Evangelista, P Shushkov, JC Tully
The Journal of Physical Chemistry A 117 (32), 7378-7392, 2013
982013
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Articles 1–20