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

William L. Luken

doi:10.1002/qua.560220504

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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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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Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

The Journal of Chemical Physics ◽

10.1063/1.5092182 ◽

2019 ◽

Vol 150 (16) ◽

pp. 164106 ◽

Cited By ~ 6

Author(s):

Diego R. Alcoba ◽

Alicia Torre ◽

Luis Lain ◽

Gustavo E. Massaccesi ◽

Ofelia B. Oña ◽

...

Keyword(s):

Density Matrix ◽

Configuration Interaction ◽

Wave Functions ◽

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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Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions

The Journal of Physical Chemistry A ◽

10.1021/jp060336g ◽

2006 ◽

Vol 110 (28) ◽

pp. 8880-8892 ◽

Cited By ~ 25

Author(s):

Ron Shepard

Keyword(s):

Density Matrix ◽

Nonlinear Wave ◽

Wave Functions ◽

Reduced Density Matrix ◽

Hamiltonian Matrix ◽

Reduced Density ◽

Matrix Construction

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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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Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0308-4 ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 281-294 ◽

Cited By ~ 32

Author(s):

Joseph Ivanic ◽

Gregory J. Atchity ◽

Klaus Ruedenberg

Keyword(s):

Density Matrix ◽

Wave Functions ◽

Basis Set ◽

Exact Representation ◽

Molecular Electronic ◽

Minimal Basis ◽

Electronic Wave ◽

Electronic Wave Functions

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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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Improving the second order reduced density matrix within the spin-adapted reduced hamiltonian theory. An application to the BeH2 potential curve

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04211-n ◽

1995 ◽

Vol 341 (1-3) ◽

pp. 33-40

Author(s):

C. Valdemoro ◽

R. Bochicchio ◽

M.P. de Lara ◽

L.M. Tel

Keyword(s):

Density Matrix ◽

Second Order ◽

Potential Curve ◽

Reduced Density Matrix ◽

Hamiltonian Theory ◽

Reduced Density

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Separation of dynamic and nondynamic correlation

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03072f ◽

2016 ◽

Vol 18 (34) ◽

pp. 24015-24023 ◽

Cited By ~ 32

Author(s):

Eloy Ramos-Cordoba ◽

Pedro Salvador ◽

Eduard Matito

Keyword(s):

Density Matrix ◽

Second Order ◽

Reduced Density Matrix ◽

Natural Orbital ◽

Reduced Density

A decomposition of the second-order reduced density matrix provides natural orbital based indices that provide a separation of dynamic and nondynamic correlation.

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