| 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 | 747 | 2012 |
| 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 | 643 | 2021 |
| 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 | 189 | 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 | 140 | 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 72 (5), 052505, 2005 | 79 | 2005 |
| 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 | 53 | 2007 |
| Boson correlation energies via variational minimization with the two-particle reduced density matrix: Exact N-representability conditions for harmonic interactions G Gidofalvi, DA Mazziotti Physical Review A 69 (4), 042511, 2004 | 52 | 2004 |
| Computation of quantum phase transitions by reduced-density-matrix mechanics G Gidofalvi, DA Mazziotti Physical Review A 74 (1), 012501, 2006 | 49 | 2006 |
| 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 | 44 | 2020 |
| 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 80 (2), 022507, 2009 | 44 | 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 | 41 | 2005 |
| Application of variational reduced-density-matrix theory to organic molecules G Gidofalvi, DA Mazziotti The Journal of chemical physics 122 (9), 2005 | 36 | 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 | 34 | 2015 |
| 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 |
| 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 | 29 | 2019 |
| 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 | 22 | 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 |
| 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 |
| 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 | 20 | 2006 |
David A. MazziottiProfessor of Chemistry, University of ChicagoVerified email at uchicago.edu
