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51

Direct calculation of excited-state electronic energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation

Mazziotti, David, Gidofalvi, Gergely

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 158 KB

english, 2009

52

Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix

Greenman, Loren, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 351 KB

english, 2008

53

Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

Naftchi-Ardebili, Kasra, Hau, Nathania, Mazziotti, David

Journal:

Physical Review A

Year:

2011

Language:

english

File:

PDF, 223 KB

english, 2011

54

Conical intersections in triplet excited states of methylene from the anti-Hermitian contracted Schrödinger equation

Snyder, James W., Rothman, Adam E., Foley, Jonathan J., Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 390 KB

english, 2010

55

Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices

Greenman, Loren, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 373 KB

english, 2009

56

Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4

Andrew M. Sand, David A. Mazziotti

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 485 KB

english, 2013

57

Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation

Rothman, Adam E., Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 424 KB

english, 2010

58

Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

Mazziotti, David A.

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 205 KB

english, 2011

59

Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method

Schwerdtfeger, Christine A., Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 391 KB

english, 2012

60

Open-shell energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: A spin-coupled approach

Rothman, Adam E., Foley, Jonathan J., Mazziotti, David A.

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 166 KB

english, 2009

61

Variational reduced-density-matrix method for ground-state nuclear motion

Kamarchik, Eugene, Mazziotti, David A.

Journal:

Physical Review A

Year:

2007

Language:

english

File:

PDF, 407 KB

english, 2007

62

Computation of quantum phase transitions by reduced-density-matrix mechanics

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Physical Review A

Year:

2006

Language:

english

File:

PDF, 89 KB

english, 2006

63

Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

64

condition through first-order semidefinite programming

Mazziotti, David A.

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 132 KB

english, 2005

65

Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry

Hammond, Jeff R., Mazziotti, David A.

Journal:

Physical Review A

Year:

2006

Language:

english

File:

PDF, 93 KB

english, 2006

66

-representability

Hammond, Jeff R., Mazziotti, David A.

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 71 KB

english, 2005

67

-representability conditions for harmonic interactions

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Physical Review A

Year:

2004

Language:

english

File:

PDF, 88 KB

english, 2004

68

Comparison of contracted Schrödinger and coupled-cluster theories

Mazziotti, David A.

Journal:

Physical Review A

Year:

1999

Language:

english

File:

PDF, 138 KB

english, 1999

69

Realization of Quantum Chemistry without Wave Functions through First-Order Semidefinite Programming

Mazziotti, David A.

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 101 KB

english, 2004

70

Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix

Mazziotti, David A.

Journal:

Physical Review A

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

71

An analysis of outcomes and treatment costs for children undergoing splenectomy for chronic immune thrombocytopenia purpura

Natalie R. Gwilliam, David A. Lazar, Mary L. Brandt, Donald H. Mahoney Jr, David E. Wesson, Mark V. Mazziotti, Jed G. Nuchtern, Timothy C. Lee

Journal:

Journal of Pediatric Surgery

Year:

2012

Language:

english

File:

PDF, 114 KB

english, 2012

72

Modeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory

Farnum, John D., Gidofalvi, Gergely, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 390 KB

english, 2006

73

Energy Barriers of Vinylidene Carbene Reactions from the Anti-Hermitian Contracted Schrödinger Equation

Greenman, Loren, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 187 KB

english, 2010

74

Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 416 KB

english, 2007

75

Relative Energies and Geometries of the cis - and trans -HO 3 Radicals from the Parametric 2-Electron Density Matrix Method

Hoy, Erik P., Schwerdtfeger, Christine A., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 288 KB

english, 2013

76

Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers

Valentine, Andrew J. S., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 867 KB

english, 2013

77

Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method

Sand, Andrew M., Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 514 KB

english, 2013

78

Cage versus Prism: Electronic Energies of the Water Hexamer

Foley, Jonathan J., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.25 MB

english, 2013

79

Quantum Chemistry without Wave Functions: Two-Electron Reduced Density Matrices

Mazziotti, David A.

Journal:

Accounts of Chemical Research

Year:

2006

Language:

english

File:

PDF, 176 KB

english, 2006

80

Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations

Hoy, Erik P., Shenvi, Neil, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 503 KB

english, 2013

81

Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence

Greenman, Loren, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 981 KB

english, 2010

82

The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling

Shenvi, Neil, van Aggelen, Helen, Yang, Yang, Yang, Weitao, Schwerdtfeger, Christine, Mazziotti, David

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 489 KB

english, 2013

83

Decoherence in Attosecond Photoionization

Pabst, Stefan, Greenman, Loren, Ho, Phay J., Mazziotti, David A., Santra, Robin

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 386 KB

english, 2011

84

Cumulant reduced density matrices as measures of statistical dependence and entanglement between electronic quantum domains with application to photosynthetic light harvesting

Skolnik, Julie T., Mazziotti, David A.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 302 KB

english, 2013

85

Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method

Sinitskiy, Anton V., Greenman, Loren, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 487 KB

english, 2010

86

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

Pelzer, Kenley, Greenman, Loren, Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1016 KB

english, 2011

87

Modulating the Electronic Structure of Chromophores by Chemical Substituents for Efficient Energy Transfer: Application to Fluorone

Sand, Andrew M., Liu, Claire, Valentine, Andrew J. S., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 939 KB

english, 2014

88

A Local-Time Algorithm for Achieving Quantum Control †

Yip, Frank L., Mazziotti, David A., Rabitz, Herschel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 78 KB

english, 2003

89

Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 523 KB

english, 2014

90

Determining Quantum Molecular Potentials from Spectroscopic Energy Levels Using Parametric Equations of Motion

Mazziotti, David A., Rabitz, Herschel A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 79 KB

english, 2000

91

Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation

Snyder, James W., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.29 MB

english, 2011

92

Assessing the Efficacy of Nonsteroidal Anti-Inflammatory Drugs Through the Quantum Computation of Molecular Ionization Energies

Shakman, Katherine B., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 65 KB

english, 2007

93

Quantum Chemical Design of Hydroxyurea Derivatives for the Treatment of Sickle-Cell Anemia

Rohrman, Brittany A., Mazziotti, David A.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 60 KB

english, 2005

94

Spectral difference methods for solving the differential equations of chemical physics

Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 339 KB

english, 2002

95

Determining the Energy Gap between the Cis and Trans Isomers of HO 3- Using Geometry Optimization within the Anti-Hermitian Contracted Schrödinger and Coupled Cluster Methods †

Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 61 KB

english, 2007

96

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems

Veeraraghavan, Srikant, Mazziotti, David A.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 513 KB

english, 2014

97

Energy Barriers in the Conversion of Bicyclobutane to gauche -1,3-Butadiene from the Anti-Hermitian Contracted Schrödinger Equation

Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

98

Molecular Geometries and Harmonic Frequencies from the Parametric Two-Electron Reduced Density Matrix Method with Application to the HCN ↔ HNC Isomerization †

DePrince III, A. Eugene, Mazziotti, David A.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 69 KB

english, 2008

99

Variational Reduced-Density-Matrix Theory Applied to the Potential Energy Surfaces of Carbon Monoxide in the Presence of Electric Fields †

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 77 KB

english, 2006

100

Functional Subsystems and Quantum Redundancy in Photosynthetic Light Harvesting

Skochdopole, Nolan, Mazziotti, David A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011