Recent developments in the contracted Schrödinger equation method: Controlling the N-representability of the second-order reduced density matrix

C. Valdemoro; D. R. Alcoba; L. M. Tel

doi:10.1002/qua.10553

Recent developments in the contracted Schrödinger equation method: Controlling the N-representability of the second-order reduced density matrix

International Journal of Quantum Chemistry ◽

10.1002/qua.10553 ◽

2003 ◽

Vol 93 (3) ◽

pp. 212-222 ◽

Cited By ~ 19

Author(s):

C. Valdemoro ◽

D. R. Alcoba ◽

L. M. Tel

Keyword(s):

Schrödinger Equation ◽

Density Matrix ◽

Schrodinger Equation ◽

Second Order ◽

Equation Method ◽

Reduced Density Matrix ◽

Recent Developments ◽

Reduced Density

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Solution of the 1,3-contracted Schrödinger equation through positivity conditions on the two-particle reduced density matrix

Physical Review A ◽

10.1103/physreva.66.062503 ◽

2002 ◽

Vol 66 (6) ◽

Cited By ~ 43

Author(s):

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Density Matrix ◽

Schrodinger Equation ◽

Reduced Density Matrix ◽

Reduced Density

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Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation

The Journal of Chemical Physics ◽

10.1063/1.2768354 ◽

2007 ◽

Vol 127 (10) ◽

pp. 104104 ◽

Cited By ~ 34

Author(s):

A. Eugene DePrince ◽

David A. Mazziotti

Keyword(s):

Schrödinger Equation ◽

Density Matrix ◽

Schrodinger Equation ◽

Reduced Density Matrix ◽

Reduced Density

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Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation

Molecular Physics ◽

10.1080/00268976.2015.1074739 ◽

2015 ◽

pp. 1-9 ◽

Cited By ~ 3

Author(s):

Erica J. Sturm ◽

David A. Mazziotti

Keyword(s):

Excited State ◽

Schrödinger Equation ◽

Density Matrix ◽

Schrodinger Equation ◽

Reduced Density Matrix ◽

Direct Computation ◽

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 ◽

Cited By ~ 6

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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INEQUALITIES RELATING THE ELEMENTS OF THE SECOND-ORDER REDUCED DENSITY MATRIX

Recent Advances in the Theory of Chemical and Physical Systems - Progress in Theoretical Chemistry and Physics ◽

10.1007/1-4020-4528-x_6 ◽

2006 ◽

pp. 151-157

Author(s):

G. DEZSŐ ◽

I. BÁLINT ◽

I. GYÉMÁNT

Keyword(s):

Density Matrix ◽

Second Order ◽

Reduced Density Matrix ◽

Reduced Density

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Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

Journal of Chemical Sciences ◽

10.1007/bf02708356 ◽

2005 ◽

Vol 117 (5) ◽

pp. 507-514 ◽

Cited By ~ 70

Author(s):

Paul W. Ayers ◽

Mel Levy

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Electron Pair ◽

Second Order ◽

Reduced Density Matrix ◽

Functional Theory ◽

Pair Density ◽

Reduced Density ◽

Electron Pair Density

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The Second Order Reduced Density Matrix and the Chemical Bond

Local Density Approximations in Quantum Chemistry and Solid State Physics ◽

10.1007/978-1-4899-2142-0_17 ◽

1984 ◽

pp. 303-321

Author(s):

William L. Luken ◽

John C. Culberson

Keyword(s):

Density Matrix ◽

Chemical Bond ◽

Second Order ◽

Reduced Density Matrix ◽

Reduced Density

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Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space

International Journal of Quantum Chemistry ◽

10.1002/qua.26256 ◽

2020 ◽

Vol 120 (15) ◽

Cited By ~ 3

Author(s):

Diego R. Alcoba ◽

Alicia Torre ◽

Luis Lain ◽

Ofelia B. Oña ◽

Elías Ríos ◽

...

Keyword(s):

Density Matrix ◽

Configuration Interaction ◽

Interaction Space ◽

Second Order ◽

Reduced Density Matrix ◽

Determination Method ◽

Dynamic Correlation ◽

Reduced Density

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Density Functional Approach for Calculating the Diagonal Elements of the Second-Order Reduced Density Matrix: Restrictive Conditions on the Kinetic Energy Functional

Journal of the Physical Society of Japan ◽

10.1143/jpsjs.80sa.sa122 ◽

2011 ◽

Vol 80 (Suppl.A) ◽

pp. SA122

Author(s):

Masahiko Higuchi ◽

Katsuhiko Higuchi

Keyword(s):

Kinetic Energy ◽

Density Matrix ◽

Density Functional ◽

Energy Functional ◽

Functional Approach ◽

Second Order ◽

Reduced Density Matrix ◽

Kinetic Energy Functional ◽

Reduced Density

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Evaluation of the second-order reduced density matrix for correlated electronic wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560220504 ◽

1982 ◽

Vol 22 (5) ◽

pp. 889-902 ◽

Cited By ~ 17

Author(s):

William L. Luken

Keyword(s):

Density Matrix ◽

Second Order ◽

Wave Functions ◽

Reduced Density Matrix ◽

Electronic Wave ◽

Electronic Wave Functions ◽

Reduced Density

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