A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems

Wodraszka R, Manthe U (2012)
The Journal of Chemical Physics 136(12): 124119.

Zeitschriftenaufsatz | Veröffentlicht| Englisch
 
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Abstract / Bemerkung
A rigorous and efficient approach for the calculation of eigenstates in polyatomic molecular systems with potentials displaying multiple wells is introduced. The scheme is based on the multi-configurational time-dependent Hartree (MCTDH) approach and uses multiple MCTDH wavefunctions with different single-particle function bases to describe the quantum dynamics in the different potential wells. More specifically, an iterative block Lanczos-type diagonalization scheme utilizing state-averaged MCTDH wavefunctions localized in different wells is employed to obtain the energy eigenvalues and eigenstates. The approach does not impose any formal restriction on the symmetry of the potential or the number of wells. A seven-dimensional model system of tetrahedral symmetry, which is inspired by A center dot CH4 type complexes and displays four equivalent potential minima, is used to study the numerical performance of the new approach. It is found that the number of configurations in the MCTDH wavefunctions required to obtain converged results is decreased by roughly one order of magnitude compared to standard MCTDH calculations employing a block-relaxation scheme. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3698308]
Stichworte
SCF calculations; compounds; organic; configuration interactions; eigenvalues and eigenfunctions
Erscheinungsjahr
2012
Zeitschriftentitel
The Journal of Chemical Physics
Band
136
Ausgabe
12
Seite(n)
124119
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/2501900

Zitieren

Wodraszka R, Manthe U. A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics. 2012;136(12):124119.
Wodraszka, R., & Manthe, U. (2012). A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics, 136(12), 124119. doi:10.1063/1.3698308
Wodraszka, R., and Manthe, U. (2012). A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics 136, 124119.
Wodraszka, R., & Manthe, U., 2012. A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics, 136(12), p 124119.
R. Wodraszka and U. Manthe, “A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems”, The Journal of Chemical Physics, vol. 136, 2012, pp. 124119.
Wodraszka, R., Manthe, U.: A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics. 136, 124119 (2012).
Wodraszka, Robert, and Manthe, Uwe. “A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems”. The Journal of Chemical Physics 136.12 (2012): 124119.

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