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9 results in Keywords: EDFT

Theoretical and Computational Chemistry

Working Paper

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Tim Gould, Stefano Pittalis

Version 1 posted 11 October 2019

425

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Theoretical and Computational Chemistry

Working Paper

Density-driven correlations in many-electron ensembles: theory and application for excited states

Tim Gould, Stefano Pittalis

Version 4 posted 17 April 2019

1,073

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Theoretical and Computational Chemistry

Working Paper

Double Excitations in Molecules from Ensemble Density Functionals: Theory and Approximations

Tim Gould, Leeor Kronik, Stefano Pittalis

Version 2 posted 12 July 2021

682

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Theoretical and Computational Chemistry

Working Paper

Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem

Tim Gould, Gianluca Stefanucci, Stefano Pittalis

Version 3 posted 19 October 2020

1,286

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Citations

Theoretical and Computational Chemistry

Working Paper

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Tim Gould, Stefano Pittalis, Leeor Kronik

Version 2 posted 13 April 2018

1,432

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Theoretical and Computational Chemistry

Working Paper

Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations

Tim Gould

Version 3 posted 23 October 2020

924

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Theoretical and Computational Chemistry

Working Paper

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Tim Gould, Benjamin Libereles, John P. Perdew

Version 2 posted 18 December 2019

726

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Theoretical and Computational Chemistry

Working Paper

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

Tim Gould, Zahed Hashimi, Leeor Kronik, Stephen Dale

Version 1 posted 10 January 2022

672

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Theoretical and Computational Chemistry

Working Paper

Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

Tim Gould, Leeor Kronik

Version 3 posted 27 January 2021

812

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9 results in EDFT in Keywords: EDFT

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Density-driven correlations in many-electron ensembles: theory and application for excited states

Double Excitations in Molecules from Ensemble Density Functionals: Theory and Approximations

Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

9 results in Keywords: EDFT