Linked Life Data

21386382

Source:http://linkedlifedata.com/resource/pubmed/id/21386382

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
7
pubmed:dateCreated
2011-3-9
pubmed:abstractText
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued fractions. In this paper we extend the recursion method to off-diagonal matrix elements of general (possibly non-Hermitian) operators and apply it to the simulation of molecular optical absorption and photoemission spectra within time-dependent density-functional and many-body perturbation theories, respectively. This method is demonstrated with a couple of applications to the optical absorption and photoemission spectra of the caffeine molecule.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1361-648X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
24
pubmed:volume
22
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
074204
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Harnessing molecular excited states with Lanczos chains.
pubmed:affiliation
SISSA-Scuola Internazionale Superiore di Studi Avanzati, I-34151 Trieste, Italy.
pubmed:publicationType
Journal Article