Ensemble Time-Dependent Density Functional Theory.

Authors

Kimberly J Daas, Steven Crisostomo, Kieron Burke

Published in

Physical review letters. Volume 137. Issue 2. Pages 028002. Jul 10, 2026.

Abstract

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble generalize the Gross-Kohn equation and the exchange-correlation kernel of TDDFT, and generalize EDFT to time-dependent problems. We relate coordinate scaling to the adiabatic connection. The new theory provides multiple avenues for constructing and using approximations. We illustrate these on the two-site Hubbard model. We connect our results to the more general case of nonperturbative time dependence.

PMID:
42503104
Bibliographic data and abstract were imported from PubMed on 26 Jul 2026.

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