Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

Dar, Davood; Lacombe, Lionel; Feist, Johannes; Maitra, Neepa T.

doi:10.1103/physreva.104.032821

Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

Journal Article · Wed Sep 22 00:00:00 EDT 2021 · Physical Review A

DOI:https://doi.org/10.1103/physreva.104.032821· OSTI ID:1853424

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Rutgers Univ., Newark, NJ (United States); OSTI
Rutgers Univ., Newark, NJ (United States)
Univ. Autonoma de Madrid (Spain)

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current-densities differ by a rotational component. The results have direct implications for approximate TDDFT calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in quantitative use of the Kohn-Sham current.

View Accepted Manuscript (DOE)

Research Organization:: Rutgers University, Piscataway, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020044

OSTI ID:: 1853424

Alternate ID(s):: OSTI ID: 1822492

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 3 Vol. 104; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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