Ensemble Reduced Density Matrix Functional Theory for Excited States and Hierarchical Generalization of Pauli’s Exclusion Principle

Christian Schilling; Stefano Pittalis

doi:10.1103/physrevlett.127.023001

Ensemble Reduced Density Matrix Functional Theory for Excited States and Hierarchical Generalization of Pauli’s Exclusion Principle

Physical Review Letters ◽

10.1103/physrevlett.127.023001 ◽

2021 ◽

Vol 127 (2) ◽

Author(s):

Christian Schilling ◽

Stefano Pittalis

Keyword(s):

Density Matrix ◽

Excited States ◽

Reduced Density Matrix ◽

Exclusion Principle ◽

Functional Theory ◽

Reduced Density

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Foundation of One-Particle Reduced Density Matrix Functional Theory for Excited States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00561 ◽

2021 ◽

Author(s):

Julia Liebert ◽

Federico Castillo ◽

Jean-Philippe Labbé ◽

Christian Schilling

Keyword(s):

Density Matrix ◽

Excited States ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)

Density-Functional Methods for Excited States - Topics in Current Chemistry ◽

10.1007/128_2015_624 ◽

2015 ◽

pp. 125-183 ◽

Cited By ~ 35

Author(s):

Katarzyna Pernal ◽

Klaas J. H. Giesbertz

Keyword(s):

Density Matrix ◽

Response Time ◽

Linear Response ◽

Time Dependent ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

Physical Review A ◽

10.1103/physreva.79.022504 ◽

2009 ◽

Vol 79 (2) ◽

Cited By ~ 20

Author(s):

N. Helbig ◽

N. N. Lathiotakis ◽

E. K. U. Gross

Keyword(s):

Density Matrix ◽

Chemical Potential ◽

Open Shell ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced 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) ◽

Cited By ~ 48

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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Correlation measures as benchmarks in reduced density matrix functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.24069 ◽

2012 ◽

Vol 113 (6) ◽

pp. 762-765 ◽

Cited By ~ 3

Author(s):

N. N. Lathiotakis

Keyword(s):

Density Matrix ◽

Reduced Density Matrix ◽

Functional Theory ◽

Correlation Measures ◽

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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Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

Physical Review A ◽

10.1103/physreva.96.062508 ◽

2017 ◽

Vol 96 (6) ◽

Cited By ~ 4

Author(s):

Tim Baldsiefen ◽

Attila Cangi ◽

F. G. Eich ◽

E. K. U. Gross

Keyword(s):

Phase Transitions ◽

Density Matrix ◽

Finite Temperature ◽

Magnetic Phase ◽

Electron Gas ◽

Magnetic Phase Transitions ◽

Reduced Density Matrix ◽

Functional Theory ◽

Exchange Correlation ◽

Reduced Density

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Empirical functionals for reduced-density-matrix-functional theory

Physical Review A ◽

10.1103/physreva.77.032509 ◽

2008 ◽

Vol 77 (3) ◽

Cited By ~ 66

Author(s):

Miguel A. L. Marques ◽

N. N. Lathiotakis

Keyword(s):

Density Matrix ◽

Reduced Density Matrix ◽

Functional 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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One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

Physics Reports ◽

10.1016/j.physrep.2019.01.010 ◽

2019 ◽

Vol 806 ◽

pp. 1-47 ◽

Cited By ~ 8

Author(s):

Klaas J.H. Giesbertz ◽

Michael Ruggenthaler

Keyword(s):

Density Matrix ◽

Elevated Temperatures ◽

Finite Basis ◽

Reduced Density Matrix ◽

Basis Sets ◽

Functional Theory ◽

Reduced Density

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