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Theoretical and Computational Chemistry

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(3)

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Over 3 years

(3)

Keywords

ensemble dft

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3 results in Keywords: ensemble dft

Theoretical and Computational Chemistry

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

752

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Theoretical and Computational Chemistry

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

Tim Gould, Leeor Kronik

Version 3 posted 27 January 2021

890

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Theoretical and Computational Chemistry

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

718

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