Source:http://linkedlifedata.com/resource/pubmed/id/15549853
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rdf:type | |
lifeskim:mentions | |
pubmed:issue |
20
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pubmed:dateCreated |
2004-11-19
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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.
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pubmed:language |
eng
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pubmed:journal | |
pubmed:status |
PubMed-not-MEDLINE
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pubmed:month |
Nov
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pubmed:issn |
0021-9606
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pubmed:author | |
pubmed:copyrightInfo |
Copyright 2004 American Institute of Physics.
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pubmed:issnType |
Print
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pubmed:day |
22
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pubmed:volume |
121
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
9803-7
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pubmed:year |
2004
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pubmed:articleTitle |
Real-time linear response for time-dependent density-functional theory.
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pubmed:affiliation |
Department of Physical Chemistry and the Lise Meitner Minerva-Center for Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
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pubmed:publicationType |
Journal Article
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