Anti-Hermitian Contracted Schrödinger Equation: Direct Determination of the Two-Electron Reduced Density Matrices of Many-Electron Molecules

Physical Review Letters ◽

10.1103/physrevlett.97.143002 ◽

2006 ◽

Vol 97 (14) ◽

Author(s):

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Direct Determination ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices

The Journal of Chemical Physics ◽

10.1063/5.0054822 ◽

2021 ◽

Vol 154 (24) ◽

pp. 244112

Author(s):

Jie Liu ◽

Zhenyu Li ◽

Jinlong Yang

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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First-order semidefinite programming for the direct determination of two-electron reduced density matrices with application to many-electron atoms and molecules

The Journal of Chemical Physics ◽

10.1063/1.1810134 ◽

2004 ◽

Vol 121 (22) ◽

pp. 10957 ◽

Author(s):

David A. Mazziotti

Keyword(s):

Semidefinite Programming ◽

Direct Determination ◽

Density Matrices ◽

Reduced Density Matrices ◽

Atoms And Molecules ◽

First Order ◽

Reduced Density

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

The Journal of Physical Chemistry A ◽

10.1021/jp208013m ◽

2011 ◽

Vol 115 (48) ◽

pp. 14120-14126 ◽

Author(s):

James W. Snyder ◽

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Excited States ◽

Schrodinger Equation ◽

Conical Intersection ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schrödinger equation

Physical Review A ◽

10.1103/physreva.76.052502 ◽

2007 ◽

Vol 76 (5) ◽

Author(s):

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Electron Correlation ◽

Schrodinger Equation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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

Physical Review A ◽

10.1103/physreva.80.052508 ◽

2009 ◽

Vol 80 (5) ◽

Author(s):

Adam E. Rothman ◽

Jonathan J. Foley ◽

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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Anti-Hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices

Physical Review A ◽

10.1103/physreva.75.022505 ◽

2007 ◽

Vol 75 (2) ◽

Author(s):

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Direct Calculation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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

Physical Review A ◽

10.1103/physreva.80.022507 ◽

2009 ◽

Vol 80 (2) ◽

Author(s):

Gergely Gidofalvi ◽

David A. Mazziotti

Keyword(s):

Excited State ◽

Schrödinger Equation ◽

Schrodinger Equation ◽

Direct Calculation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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Direct determination of the cumulants of the reduced density matrices

Chemical Physics Letters ◽

10.1016/s0009-2614(99)01410-4 ◽

2000 ◽

Vol 317 (6) ◽

pp. 567-574 ◽

Author(s):

Werner Kutzelnigg ◽

Debashis Mukherjee

Keyword(s):

Direct Determination ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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Two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: Enhanced energies and properties with larger basis sets

The Journal of Chemical Physics ◽

10.1063/1.2723115 ◽

2007 ◽

Vol 126 (18) ◽

pp. 184101 ◽

Author(s):

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

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Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems

The Journal of Chemical Physics ◽

10.1063/1.4931471 ◽

2015 ◽

Vol 143 (13) ◽

pp. 134110 ◽

Author(s):

Andrew M. Sand ◽

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Density Matrix ◽

Excited States ◽

Computational Efficiency ◽

Schrodinger Equation ◽

Direct Determination ◽

Reduced Density Matrix ◽

Reduced Density

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