Published January 2022 | Version public
Journal Article

Recent advances in ensemble density functional theory and linear response theory for strong correlation

Abstract

The formulations and performances of spin-restricted ensemble-referenced KS and mixed-reference spin-flip time-dependent density functional theory incorporating strong correlations into density functional theories are documented. As a result of balanced dynamic and nondynamic correlation, they are capable of describing strongly correlated challenging systems including diradicals, bond dissociation, conical intersections, doubly excited states, and so on, overcoming the limitations of current density functional theories.

Additional Information

© 2021 Korean Chemical Society, Seoul & Wiley-VCH GmbH. Issue Online: 26 January 2022; Version of Record online: 07 November 2021; Manuscript accepted: 20 October 2021; Manuscript revised: 16 October 2021; Manuscript received: 26 September 2021. Funding information: Ministry of Science and ICT, Grant/Award Numbers: 2020R1A5A1019141, 2020R1A2C2008246, 2019H1D3A2A02102948; Samsung Science and Technology Foundations, Grant/Award Number: SSTF-BA1701-12.

Additional details

Identifiers

Eprint ID
112100
Resolver ID
CaltechAUTHORS:20211130-213214822

Funding

National Research Foundation of Korea
2020R1A5A1019141
National Research Foundation of Korea
2020R1A2C2008246
National Research Foundation of Korea
2019H1D3A2A02102948
Samsung Science and Technology Foundation
SSTF-BA1701-12

Dates

Created
2021-11-30
Created from EPrint's datestamp field
Updated
2022-02-01
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