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...
| Publié dans: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1137-44 |
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| Format: | Article |
| Langue: | English |
| Publié: |
2007
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |