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Autoionization in time-dependent density-functional theory

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Item Type:Article
Title:Autoionization in time-dependent density-functional theory
Creators Name:Kapoor, V.
Abstract:We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate exchange-correlation potentials capturing such dynamics would necessarily require memory effects and are unlikely to be developed, as will be illustrated.
Source:Physical Review A
ISSN:2469-9926
Publisher:American Physical Society (U.S.A.)
Volume:93
Number:6
Page Range:063408
Date:8 June 2016
Official Publication:https://doi.org/10.1103/PhysRevA.93.063408

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