Multilayer multiconfiguration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed and a fully general implementation for any number of layers based on the recursive ML-MCTDH algorithm given by Manthe [J. Chem. Phys. 128, 164116 (2008)] is presented. The method is applied first to a generalized...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
28 January 2011
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| In: |
The journal of chemical physics
Year: 2011, Jahrgang: 134, Heft: 4, Pages: 1-16 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3535541 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3535541 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3535541 
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| Verfasserangaben: | Oriol Vendrell and Hans-Dieter Meyer |
MARC
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| 520 | |a The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed and a fully general implementation for any number of layers based on the recursive ML-MCTDH algorithm given by Manthe [J. Chem. Phys. 128, 164116 (2008)] is presented. The method is applied first to a generalized Henon-Heiles (HH) Hamiltonian. For 6D HH the overhead of ML-MCTDH makes the method slower than MCTDH, but for 18D HH ML-MCTDH starts to be competitive. We report as well 1458D simulations of the HH Hamiltonian using a seven-layer scheme. The photoabsorption spectrum of pyrazine computed with the 24D Hamiltonian of Raab et al. [J. Chem. Phys. 110, 936 (1999)] provides a realistic molecular test case for the method. Quick and small ML-MCTDH calculations needing a fraction of the time and resources of reference MCTDH calculations provide already spectra with all the correct features. Accepting slightly larger deviations, the calculation can be accelerated to take only 7 min. When pushing the method toward convergence, results of similar quality than the best available MCTDH benchmark, which is based on a wavepacket with - 4.6× - 10 - 7 - 4.6×107 - time-dependent coefficients, are obtained with a much more compact wavefunction consisting of only - 4.5× - 10 - 5 - 4.5×105 - coefficients and requiring a shorter computation time. | ||
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