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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23241
|2 doi
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|a eng
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|a Strobusch, Daniel
|e verfasserin
|4 aut
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|a The adaptive hierarchical expansion of the kinetic energy operator
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 30.09.2013
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|a Date Revised 22.04.2013
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2013 Wiley Periodicals, Inc.
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|a The hierarchical expansion of the kinetic energy (HEKE) operator in curvilinear coordinates presented recently (Strobusch and Scheurer, J. Chem. Phys. 2011a, 135, 124102; Strobusch and Scheurer, J. Chem. Phys. 2011b, 135, 144101) relies on a many-body expansion of the metric tensor. It is shown how this expansion can be adapted to a specific system. An analytic formula is derived, which yields an estimate of the impact of a certain expansion term on the spectrum. In combination with the hierarchical structure of the many-body expansion and interpolation techniques, the memory consumption and evaluation time of the HEKE operator as well as the computational costs for subsequent vibrational self-consistent field and vibrational configuration interaction calculations are reduced significantly, which is demonstrated by studies on two small test systems H2O2 and formaldehyde (H2CO)
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|a Journal Article
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|a Nest, Mathias
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Scheurer, Christoph
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 14 vom: 30. Mai, Seite 1210-7
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:34
|g year:2013
|g number:14
|g day:30
|g month:05
|g pages:1210-7
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|u http://dx.doi.org/10.1002/jcc.23241
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