Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00988 ◽

2018 ◽

Vol 15 (1) ◽

pp. 290-302 ◽

Author(s):

Mohammad Mostafanejad ◽

A. Eugene DePrince

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Functional Theory ◽

Matrix Methods ◽

Pair Density ◽

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 ◽

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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Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation

Physical Review A ◽

10.1103/physreva.78.022504 ◽

2008 ◽

Vol 78 (2) ◽

Author(s):

Emmanuel Fromager ◽

Hans Jørgen Aa. Jensen

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Many Body ◽

Functional Theory ◽

Self Consistent ◽

Many Body Perturbation Theory ◽

Reduced Density

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Unity of Kohn-Sham density-functional theory and reduced-density-matrix-functional theory

Physical Review A ◽

10.1103/physreva.104.052809 ◽

2021 ◽

Vol 104 (5) ◽

Author(s):

Neil Qiang Su

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

The Journal of Chemical Physics ◽

10.1063/1.5044202 ◽

2018 ◽

Vol 149 (10) ◽

pp. 104101 ◽

Author(s):

Seunghoon Lee ◽

Michael Filatov ◽

Sangyoub Lee ◽

Cheol Ho Choi

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Reduced Density Matrix ◽

Zeroth Order ◽

Functional Theory ◽

Reduced Density ◽

Dependent Density

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Many-Body Quantum Dynamics by the Reduced Density Matrix Based on Time-Dependent Density-Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.123.095302 ◽

2019 ◽

Vol 123 (9) ◽

Author(s):

Vladimir U. Nazarov

Keyword(s):

Density Functional Theory ◽

Quantum Dynamics ◽

Density Functional ◽

Time Dependent ◽

Reduced Density Matrix ◽

Many Body ◽

Functional Theory ◽

Many Body Quantum Dynamics ◽

Reduced Density ◽

Dependent Density

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Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

Chemical Physics ◽

10.1016/j.chemphys.2011.06.010 ◽

2011 ◽

Vol 391 (1) ◽

pp. 1-10 ◽

Author(s):

N. Helbig ◽

J.I. Fuks ◽

I.V. Tokatly ◽

H. Appel ◽

E.K.U. Gross ◽

...

Keyword(s):

Density Matrix ◽

Density Functional ◽

Time Dependent ◽

Reduced Density Matrix ◽

Matrix Methods ◽

Reduced Density ◽

Dependent Density

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Repulsively diverging gradient of the density functional in the Reduced Density Matrix Functional Theory

New Journal of Physics ◽

10.1088/1367-2630/ac309c ◽

2021 ◽

Author(s):

Tomasz Maciążek

Keyword(s):

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

The Journal of Chemical Physics ◽

10.1063/5.0039258 ◽

2021 ◽

Vol 154 (7) ◽

pp. 074108

Author(s):

Thais R. Scott ◽

Meagan S. Oakley ◽

Matthew R. Hermes ◽

Andrew M. Sand ◽

Roland Lindh ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Geometry Optimization ◽

Functional Theory ◽

Pair Density ◽

Density Fitting

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Localized Active Space Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00067 ◽

2021 ◽

Author(s):

Riddhish Pandharkar ◽

Matthew R. Hermes ◽

Christopher J. Cramer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Active Space ◽

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Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00208 ◽

2021 ◽

Author(s):

Chen Zhou ◽

Dihua Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Zeeman Effect ◽

Functional Theory ◽

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