Description of ground and excited electronic states by ensemble density functional method with extended active space

Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.

doi:10.1063/1.4996873

Title: Description of ground and excited electronic states by ensemble density functional method with extended active space

Journal Article · Mon Aug 14 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4996873 · OSTI ID:1390629

Filatov, Michael ^[1];

^[2];

^[1]

Ulsan National Inst. of Science and Technology (Korea, Republic of)
Stanford Univ., CA (United States)

An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units.We demonstrate that the newmethod correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated with π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1390629

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 147; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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