Wavelet transform analysis of ab initio molecular dynamics simulation : application to core-excitation dynamics of BF3
We propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c-WT) technique. The c-WT technique, one of the time-frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with th...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1137-44 |
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| Format: | Aufsatz |
| Sprache: | English |
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2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | We propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c-WT) technique. The c-WT technique, one of the time-frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with the auto-correlation function of velocity by AIMD simulation, c-WT analysis enables us to well understand dynamical distribution, such as the vibrational properties following a change of electronic structure in a molecular system. As a practical application, AIMD simulation of core-excited BF(3) (B1s --> 2a(2) ('')) is illustrated. AIMD simulation leads to the change of vibrational motion as well as structural deformation by core-excitation. The c-WT analysis clarifies the relationship between structural deformation and the related significant vibrational modes in core-excitation within 50 fs |
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| Beschreibung: | Date Completed 12.06.2007 Date Revised 16.03.2007 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |