Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach

van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(12): 5623-5628.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Problems appear in discrete variable representations (DVRs) based on general basis sets when the coordinate matrix has degenerate eigenvalues. Then the DVR is not uniquely defined. This paper shows that this problem can be caused by symmetry. Taking the symmetry into account when constructing the DVR solves the problem. The symmetry effect can be particularly important for the time-dependent DVR used in multiconfigurational time-dependent Hartree calculations employing the correlation DVR (CDVR) approach. Problems reported previously for the initial-state selected treatment of the H+H-2 reaction can be attributed to this symmetry effect. They can be solved by using a symmetry-adapted approach to construct the time-dependent DVR. Thus, the present paper shows that the CDVR scheme can be employed also in initial-state selected scattering calculations if the symmetry of the system is properly taken into account in the construction of the time-dependent DVR. (C) 2004 American Institute of Physics.
Erscheinungsjahr
2004
Zeitschriftentitel
Journal of Chemical Physics
Band
121
Ausgabe
12
Seite(n)
5623-5628
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897106

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van Harrevelt R, Manthe U. Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics. 2004;121(12):5623-5628.
van Harrevelt, R., & Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 121(12), 5623-5628. doi:10.1063/1.1782811
van Harrevelt, R., and Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121, 5623-5628.
van Harrevelt, R., & Manthe, U., 2004. Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 121(12), p 5623-5628.
R. van Harrevelt and U. Manthe, “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 121, 2004, pp. 5623-5628.
van Harrevelt, R., Manthe, U.: Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics. 121, 5623-5628 (2004).
van Harrevelt, R., and Manthe, Uwe. “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 121.12 (2004): 5623-5628.

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