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Physical Chemistry Chemical Physics
Article . 2009 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2009
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Autoionizing resonances in time-dependent density functional theory

Authors: Krueger, August J.; Maitra, Neepa T.;

Autoionizing resonances in time-dependent density functional theory

Abstract

Autoionizing resonances that arise from the interaction of a bound single-excitation with the continuum can be accurately captured with the presently used approximations in time-dependent density functional theory (TDDFT), but those arising from a bound double excitation cannot. In the former case, we explain how an adiabatic kernel, which has no frequency-dependence, can yet generate the strongly frequency-dependent resonant structures in the interacting response function, not present in the Kohn-Sham response function. In the case of the bound double-excitation, we explain that a strongly frequency-dependent kernel is needed, and derive one for the vicinity of a resonance of the latter type, as an {\it a posteriori} correction to the usual adiabatic approximations in TDDFT. Our approximation becomes exact for an isolated resonance in the limit of weak interaction, where one discrete state interacts with one continuum. We derive a "Fano TDDFT kernel" that reproduces the Fano lineshape within the TDDFT formalism, and also a dressed kernel, that operates on top of an adiabatic approximation. We illustrate our results on a simple model system.

10 pages, appeared in Special Issue in TDDFT in PCCP (2009)

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
16
Average
Average
Top 10%
Green
bronze