Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Maitra, Neepa T.

doi:10.1146/annurev-physchem-082720-124933

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Journal Article · 20 April 2022 · Annual Review of Physical Chemistry

DOI:https://doi.org/10.1146/annurev-physchem-082720-124933· OSTI ID:1980850

Maitra, Neepa T. ^[1]

Department of Physics, Rutgers University at Newark, Newark, New Jersey, USA,

Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise possible. While increasingly complex and interesting systems have been successfully tackled with relatively simple functional approximations, there has also been increasing awareness that these functionals tend to fail for certain classes of approximations. Here I review the fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations, which are two of the most common impediments for the theory to be applied in a black-box way. At the same time, I describe the progress made in recent decades in developing functional approximations that give useful predictions for these excitations.

Research Organization:: Rutgers Univ., Piscataway, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020044

OSTI ID:: 1980850

Journal Information:: Annual Review of Physical Chemistry, Vol. 73, Issue 1; ISSN 0066-426X

Publisher:: Annual Reviews

Country of Publication:: United States

Language:: English

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Developing new and understanding old approximations in TDDFT Lacombe, Lionel; Maitra, Neepa T. Faraday Discussions, Vol. 224 https://doi.org/10.1039/D0FD00049C	journal	January 2020
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Many-body perturbation theory for understanding optical excitations in organic molecules and solids Sharifzadeh, Sahar Journal of Physics: Condensed Matter, Vol. 30, Issue 15 https://doi.org/10.1088/1361-648X/aab0d1	journal	March 2018
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