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

preprint
revised on 20.09.2020 and posted on 21.09.2020 by Tim Gould
Recent theory developments in ensemble density functional theory (EDFT) promise to bring decades of work for ground-states to the practical resolution of excited-states - provided newly-discovered "density-driven correlations" can be dealt with and adequate effective potentials can be found. This Letter introduces simple theories for both; and shows that EDFT using these theories outperforms ΔSCF DFT and time-dependent DFT for low-lying gaps in most of the small atoms and molecules tested, even when all use the same density functional approximations. It thus establishes EDFT as a promising tool for low-cost studies of excited states; and provides a clear route to practical EDFT implementation of arbitrary functional approximations.

Funding

DP200100033

History

Email Address of Submitting Author

t.gould@griffith.edu.au

Institution

Griffith University

Country

Australia

ORCID For Submitting Author

0000-0002-7191-9124

Declaration of Conflict of Interest

No conflict of interest

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