Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Hooke’s Atom

Mathematical and Computational Chemistry - Many-Electron Densities and Reduced Density Matrices ◽

10.1007/978-1-4615-4211-7_10 ◽

2000 ◽

pp. 209-230 ◽

Author(s):

E. V. Ludeña ◽

V. Karasiev ◽

A. Artemiev ◽

D. Gómez

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Functional Theory

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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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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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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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Functional N-Representability in Density Matrix and Density Functional Theory

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-017-0409-0_11 ◽

2003 ◽

pp. 129-144

Author(s):

E. V. Ludeña ◽

V. V. Karasiev ◽

P. Nieto

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Functional Theory

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Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00969 ◽

2019 ◽

Vol 15 (2) ◽

pp. 938-948 ◽

Author(s):

Dimitrios A. Pantazis

Keyword(s):

Density Functional Theory ◽

Renormalization Group ◽

Density Matrix ◽

Density Functional ◽

Magnetic Coupling ◽

Broken Symmetry ◽

Density Matrix Renormalization Group ◽

Functional Theory ◽

Density Matrix Renormalization

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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory for Atoms, Molecules and the Solid State — A Forum Preview

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-017-0409-0_1 ◽

2003 ◽

pp. 3-8

Author(s):

B. T. Sutcliffe

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Density Matrix ◽

Electron Density ◽

Density Functional ◽

Functional Theory

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Linear-scaling density-functional-theory technique: The density-matrix approach

Physical Review B ◽

10.1103/physrevb.53.7147 ◽

1996 ◽

Vol 53 (11) ◽

pp. 7147-7157 ◽

Author(s):

E. Hernández ◽

M. J. Gillan ◽

C. M. Goringe

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Matrix Approach ◽

Functional Theory ◽

Theory Technique

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Combining density-functional theory and density-matrix-functional theory

Physical Review A ◽

10.1103/physreva.82.052502 ◽

2010 ◽

Vol 82 (5) ◽

Author(s):

Daniel R. Rohr ◽

Julien Toulouse ◽

Katarzyna Pernal

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Functional Theory

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A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels

The Journal of Chemical Physics ◽

10.1063/1.2794033 ◽

2007 ◽

Vol 127 (20) ◽

pp. 204103 ◽

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Third Order ◽

Functional Theory ◽

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Transport simulations with density-matrix-based real-time time-dependant density functional theory

2017 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) ◽

10.23919/sispad.2017.8085293 ◽

2017 ◽

Author(s):

Samuel Andermatt ◽

Mohammad Hossein Bani-Hashemian ◽

Sascha Bruck ◽

Joost VandeVondele ◽

Mathieu Luisier

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Real Time ◽

Density Functional ◽

Functional Theory

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