Spectral density calculation by using the Chebyshev expansion
A method to calculate the spectral density of any state vectors with respect to a set of eigenstates of a Hamiltonian is presented. A spectral density operator, whose expectation value on the state vector gives the spectral density, is evaluated indirectly by using the Chebyshev expansion method. A...
Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 2 vom: 30. Jan., Seite 310-8 |
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Format: | Aufsatz |
Sprache: | English |
Veröffentlicht: |
2002
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Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
Schlagworte: | Journal Article |
Zusammenfassung: | A method to calculate the spectral density of any state vectors with respect to a set of eigenstates of a Hamiltonian is presented. A spectral density operator, whose expectation value on the state vector gives the spectral density, is evaluated indirectly by using the Chebyshev expansion method. A spectral transformation function is introduced to improve resolution at the low energy region, at the expense of the one at the higher region. The predissociation spectrum of CO+ is calculated to demonstrate the method |
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Beschreibung: | Date Completed 17.07.2003 Date Revised 03.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
ISSN: | 1096-987X |