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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation

The Journal of Chemical Physics ◽

10.1063/1.3606466 ◽

2011 ◽

Vol 135 (2) ◽

pp. 024107 ◽

Author(s):

James W. Snyder ◽

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Conical Intersection ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

Download Full-text

Cumulant approach to the direct calculation of reduced density matrices: A critical analysis

The Journal of Chemical Physics ◽

10.1063/1.1545779 ◽

2003 ◽

Vol 118 (11) ◽

pp. 4832-4848 ◽

Author(s):

Marcel Nooijen ◽

Mark Wladyslawski ◽

Anirban Hazra

Keyword(s):

Critical Analysis ◽

Direct Calculation ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density

Download Full-text

Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach

The Journal of Chemical Physics ◽

10.1063/5.0051793 ◽

2021 ◽

Vol 154 (22) ◽

pp. 224104

Author(s):

Diego R. Alcoba ◽

Ofelia B. Oña ◽

Luis Lain ◽

Alicia Torre ◽

Pablo Capuzzi ◽

...

Keyword(s):

Excited State ◽

Configuration Space ◽

Density Matrices ◽

Reduced Density Matrices ◽

Operator Approach ◽

Reduced Density

Download Full-text