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

Density Matrix ◽

Density Functional ◽

Electron Pair ◽

Second Order ◽

Reduced Density Matrix ◽

Functional Theory ◽

Pair Density ◽

Reduced Density ◽

Electron Pair Density

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 ◽

Cited By ~ 9

Author(s):

Mohammad Mostafanejad ◽

A. Eugene DePrince

Keyword(s):

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Functional Theory ◽

Matrix Methods ◽

Pair Density ◽

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) ◽

Cited By ~ 48

Author(s):

Emmanuel Fromager ◽

Hans Jørgen Aa. Jensen

Keyword(s):

Perturbation Theory ◽

Density Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Many Body ◽

Functional Theory ◽

Self Consistent ◽

Many Body Perturbation Theory ◽

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 Matrix ◽

Density Functional ◽

Reduced Density Matrix ◽

Functional Theory ◽

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 ◽

Cited By ~ 17

Author(s):

Seunghoon Lee ◽

Michael Filatov ◽

Sangyoub Lee ◽

Cheol Ho Choi

Keyword(s):

Density Matrix ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Reduced Density Matrix ◽

Zeroth Order ◽

Functional Theory ◽

Reduced Density ◽

Dependent Density

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):

Quantum Dynamics ◽

Density Functional ◽

Time Dependent ◽

Reduced Density Matrix ◽

Many Body ◽

Functional Theory ◽

Many Body Quantum Dynamics ◽

Reduced Density ◽

Dependent Density

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 ◽

The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria

The Journal of Chemical Physics ◽

10.1063/1.1634554 ◽

2004 ◽

Vol 120 (7) ◽

pp. 3158-3171 ◽

Cited By ~ 32

Author(s):

Christian Kollmar ◽

Bernd A. Heß

Keyword(s):

Density Matrix ◽

Second Order ◽

Reduced Density Matrix ◽

Functional Theory ◽

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 ◽

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):

Excited States ◽

Density Functional ◽

Geometry Optimization ◽

Functional Theory ◽

Pair Density ◽

Density Fitting

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 ◽

Functional Theory ◽

Active Space ◽

Pair Density