Universal dynamical steps in the exact time-dependent exchange-correlation potential

P. Elliott, J. I. Fuks, A. Rubio, N. T. Maitra

Research output: Contribution to journalArticlepeer-review

88 Scopus citations

Abstract

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially nonlocal and time nonlocal dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of nonequilibrium dynamical situations relevant for modeling of photochemical or physical processes: field-free evolution of a nonstationary state, resonant local excitation, resonant complete charge transfer, and evolution under an arbitrary field. A lack of these steps in the usual approximations yields inaccurate dynamics, for example, predicting faster dynamics and incomplete charge transfer.

Original languageEnglish (US)
Article number266404
JournalPhysical review letters
Volume109
Issue number26
DOIs
StatePublished - Dec 26 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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