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Cited article:
David A. Mazziotti
ESAIM: M2AN, 41 2 (2007) 249-259
Published online: 2007-06-16
This article has been cited by the following article(s):
Pair 2-electron reduced density matrix theory using localized orbitals
Kade Head-Marsden and David A. Mazziotti
The Journal of Chemical Physics 147 (8) 084101 (2017)
DOI: 10.1063/1.4999423
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Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix
Loren Greenman and David A. Mazziotti
The Journal of Chemical Physics 128 (11) 114109 (2008)
DOI: 10.1063/1.2890961
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Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics
David A. Mazziotti
Physical Review Letters 106 (8) 083001 (2011)
DOI: 10.1103/PhysRevLett.106.083001
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Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices
Loren Greenman and David A. Mazziotti
The Journal of Chemical Physics 130 (18) 184101 (2009)
DOI: 10.1063/1.3127402
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Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree–Fock Theory
Daniel R. Nascimento and A. Eugene DePrince
Journal of Chemical Theory and Computation 14 (5) 2418 (2018)
DOI: 10.1021/acs.jctc.7b01288
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Kinetic-energy-based error quantification in Kohn–Sham density functional theory
Mohammad Mostafanejad, Jessica Haney and A. Eugene DePrince
Physical Chemistry Chemical Physics 21 (48) 26492 (2019)
DOI: 10.1039/C9CP04595C
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Significant conditions for the two-electron reduced density matrix from the constructive solution ofNrepresentability
David A. Mazziotti
Physical Review A 85 (6) (2012)
DOI: 10.1103/PhysRevA.85.062507
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Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method
Gergely Gidofalvi and David A. Mazziotti
The Journal of Chemical Physics 127 (24) 244105 (2007)
DOI: 10.1063/1.2817602
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Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications
David A. Mazziotti
Physical Review A 81 (6) 062515 (2010)
DOI: 10.1103/PhysRevA.81.062515
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N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method
David B. Jeffcoat and A. Eugene DePrince
The Journal of Chemical Physics 141 (21) 214104 (2014)
DOI: 10.1063/1.4902757
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Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation
Loren Greenman and David A. Mazziotti
The Journal of Chemical Physics 134 (17) 174110 (2011)
DOI: 10.1063/1.3585691
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Coupled nuclear and electronic ground-state motion from variational reduced-density-matrix theory with applications to molecules with floppy or resonant hydrogens
Eugene Kamarchik and David A. Mazziotti
Physical Review A 79 (1) 012502 (2009)
DOI: 10.1103/PhysRevA.79.012502
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Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schrödinger equation
David A. Mazziotti
Physical Review A 76 (5) 052502 (2007)
DOI: 10.1103/PhysRevA.76.052502
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Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior
Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers and Patrick Bultinck
The Journal of Chemical Physics 132 (11) 114113 (2010)
DOI: 10.1063/1.3354911
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Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics
David A. Mazziotti
Chemical Reviews 112 (1) 244 (2012)
DOI: 10.1021/cr2000493
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Accuracy of two-particleN-representability conditions for describing different spin states and the singlet–triplet gap in the linear acene series
Jacob Fosso-Tande, Daniel R. Nascimento and A. Eugene DePrince
Molecular Physics 1 (2015)
DOI: 10.1080/00268976.2015.1078008
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Isomerization of nitrosomethane to formaldoxime: Energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method
A. Eugene DePrince and David A. Mazziotti
The Journal of Chemical Physics 133 (3) 034112 (2010)
DOI: 10.1063/1.3458641
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Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian
Gergely Gidofalvi and David A. Mazziotti
The Journal of Chemical Physics 129 (13) 134108 (2008)
DOI: 10.1063/1.2983652
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Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene
Andrew M. Sand, Christine A. Schwerdtfeger and David A. Mazziotti
The Journal of Chemical Physics 136 (3) 034112 (2012)
DOI: 10.1063/1.3675683
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Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory
Christine A. Schwerdtfeger and David A. Mazziotti
The Journal of Chemical Physics 130 (22) 224102 (2009)
DOI: 10.1063/1.3143403
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Measurement-driven reconstruction of many-particle quantum processes by semidefinite programming with application to photosynthetic light harvesting
Jonathan J. Foley and David A. Mazziotti
Physical Review A 86 (1) (2012)
DOI: 10.1103/PhysRevA.86.012512
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Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
Jacob Fosso-Tande, Truong-Son Nguyen, Gergely Gidofalvi and A. Eugene DePrince
Journal of Chemical Theory and Computation 12 (5) 2260 (2016)
DOI: 10.1021/acs.jctc.6b00190
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Unraveling the Band Gap Trend in the Narrowest Graphene Nanoribbons from the Spin-Adapted Excited-Spectra Reduced Density Matrix Method
Shayan Hemmatiyan and David A. Mazziotti
The Journal of Physical Chemistry C 123 (23) 14619 (2019)
DOI: 10.1021/acs.jpcc.9b01627
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Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity
Alexandra E. Raeber and David A. Mazziotti
Physical Chemistry Chemical Physics 21 (23) 12620 (2019)
DOI: 10.1039/C9CP01678C
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Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method
Anton V. Sinitskiy, Loren Greenman and David A. Mazziotti
The Journal of Chemical Physics 133 (1) 014104 (2010)
DOI: 10.1063/1.3459059
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Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence
Loren Greenman and David A. Mazziotti
The Journal of Chemical Physics 133 (16) 164110 (2010)
DOI: 10.1063/1.3501250
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Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules
Kasra Naftchi-Ardebili, Nathania W. Hau and David A. Mazziotti
Physical Review A 84 (5) 052506 (2011)
DOI: 10.1103/PhysRevA.84.052506
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Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation
Jonathan J. Foley, Adam E. Rothman and David A. Mazziotti
The Journal of Chemical Physics 130 (18) 184112 (2009)
DOI: 10.1063/1.3129922
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Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater
Christine A. Schwerdtfeger, A. Eugene DePrince and David A. Mazziotti
The Journal of Chemical Physics 134 (17) 174102 (2011)
DOI: 10.1063/1.3585568
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Strong Electron Correlation in Nitrogenase Cofactor, FeMoco
Jason M. Montgomery and David A. Mazziotti
The Journal of Physical Chemistry A 122 (22) 4988 (2018)
DOI: 10.1021/acs.jpca.8b00941
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Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4
Andrew M. Sand and David A. Mazziotti
Computational and Theoretical Chemistry 1003 44 (2013)
DOI: 10.1016/j.comptc.2012.09.033
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Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation
Kade Head-Marsden and David A. Mazziotti
The Journal of Physical Chemistry A 124 (23) 4848 (2020)
DOI: 10.1021/acs.jpca.0c01937
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