Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
901 2021 Multiconfiguration self-consistent field and multireference configuration interaction methods and applications PG Szalay, T Muller, G Gidofalvi, H Lischka, R Shepard
Chemical reviews 112 (1), 108-181, 2012
807 2012 Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian G Gidofalvi, DA Mazziotti
The Journal of chemical physics 129 (13), 2008
198 2008 Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods J Fosso-Tande, TS Nguyen, G Gidofalvi, AE DePrince III
Journal of chemical theory and computation 12 (5), 2260-2271, 2016
146 2016 Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size K Pelzer, L Greenman, G Gidofalvi, DA Mazziotti
The Journal of Physical Chemistry A 115 (22), 5632-5640, 2011
108 2011 Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method G Gidofalvi, DA Mazziotti
Physical Review A—Atomic, Molecular, and Optical Physics 72 (5), 052505, 2005
83 2005 The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ...
The Journal of Chemical Physics 152 (13), 2020
64 2020 Molecular properties from variational reduced-density-matrix theory with three-particle N-representability conditions G Gidofalvi, DA Mazziotti
The Journal of chemical physics 126 (2), 2007
55 2007 Boson correlation energies via variational minimization with the two-particle reduced density matrix: Exact G Gidofalvi, DA Mazziotti
Physical Review A—Atomic, Molecular, and Optical Physics 69 (4), 042511, 2004
54 2004 Computation of quantum phase transitions by reduced-density-matrix mechanics G Gidofalvi, DA Mazziotti
Physical Review A—Atomic, Molecular, and Optical Physics 74 (1), 012501, 2006
51 2006 Direct calculation of excited-state electronic energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation G Gidofalvi, DA Mazziotti
Physical Review A—Atomic, Molecular, and Optical Physics 80 (2), 022507, 2009
47 2009 Application of variational reduced-density-matrix theory to the potential energy surfaces of the nitrogen and carbon dimers G Gidofalvi, DA Mazziotti
The Journal of chemical physics 122 (19), 2005
45 2005 The representation and parametrization of orthogonal matrices R Shepard, SR Brozell, G Gidofalvi
The Journal of Physical Chemistry A 119 (28), 7924-7939, 2015
42 2015 Application of variational reduced-density-matrix theory to organic molecules G Gidofalvi, DA Mazziotti
The Journal of chemical physics 122 (9), 2005
37 2005 Heterogeneous CPU+ GPU algorithm for variational two-electron reduced-density matrix-driven complete active-space self-consistent field theory JW Mullinax, E Maradzike, LN Koulias, M Mostafanejad, E Epifanovsky, ...
Journal of chemical theory and computation 15 (11), 6164-6178, 2019
32 2019 The multifacet graphically contracted function method. I. Formulation and implementation R Shepard, G Gidofalvi, SR Brozell
The Journal of Chemical Physics 141 (6), 2014
32 2014 Analytic energy gradients for variational two-electron reduced-density matrix methods within the density fitting approximation JW Mullinax, E Epifanovsky, G Gidofalvi, AE DePrince III
Journal of chemical theory and computation 15 (1), 276-289, 2018
25 2018 Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method G Gidofalvi, DA Mazziotti
The Journal of chemical physics 127 (24), 2007
22 2007 Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method G Gidofalvi, DA Mazziotti
The Journal of chemical physics 125 (14), 2006
21 2006 Variational reduced-density-matrix theory applied to the potential energy surfaces of carbon monoxide in the presence of electric fields G Gidofalvi, DA Mazziotti
The Journal of Physical Chemistry A 110 (16), 5481-5486, 2006
21 2006 
David A. MazziottiProfessor of Chemistry, University of ChicagoEmail verificata su uchicago.edu
