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rdf:type
lifeskim:mentions
pubmed:issue
20
pubmed:dateCreated
2004-11-19
pubmed:abstractText
We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave function representation. Only after going into a symplectic real-spinor representation does the linearity make itself explicit. For performing the numerical integration of the resulting equations, yielding the linear response in time, we develop a modified Chebyshev expansion approach. The frequency domain is easily accessible as well by changing the coefficients of the Chebyshev polynomial, yielding the expansion of a formal symplectic Green's operator.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Nov
pubmed:issn
0021-9606
pubmed:author
pubmed:copyrightInfo
Copyright 2004 American Institute of Physics.
pubmed:issnType
Print
pubmed:day
22
pubmed:volume
121
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
9803-7
pubmed:year
2004
pubmed:articleTitle
Real-time linear response for time-dependent density-functional theory.
pubmed:affiliation
Department of Physical Chemistry and the Lise Meitner Minerva-Center for Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
pubmed:publicationType
Journal Article