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Title: Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory
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.  more » « less
Award ID(s):
1940333
PAR ID:
10362764
Author(s) / Creator(s):
Date Published:
Journal Name:
Annual Review of Physical Chemistry
Volume:
73
Issue:
1
ISSN:
0066-426X
Page Range / eLocation ID:
117 to 140
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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