An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method
| Autor: | Hans-Dieter Meyer, M. H. Beck |
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| Rok vydání: | 1997 |
| Předmět: |
Scheme (programming language)
Multi-configuration time-dependent Hartree Computer science Computation Time evolution Process (computing) Equations of motion Hartree Atomic and Molecular Physics and Optics Integrator Applied mathematics Physics::Atomic Physics Physics::Chemical Physics computer computer.programming_language |
| Zdroj: | Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 42:113-129 |
| ISSN: | 1431-5866 0178-7683 |
| DOI: | 10.1007/s004600050342 |
| Popis: | An efficient and robust integration scheme tailored to the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method is presented. An error estimation allows the automatical adjustment of the step size and hence controls the integration error. The integration scheme decouples the MCTDH equations of motion into several disjoined subsystems, of which one determines the time evolution of the MCTDH-coefficients. While the conventional MCTDH equations are non-linear, the working equation for the MCTDH-coefficients becomes linear in the present integration scheme. To investigate the integrator’s performance it is applied to the photodissociation process of methyl iodide. The results of the novel integration scheme are in perfect agreement to those obtained by solving the MCTDH working equations conventionally. The computation time, however, is reduced by a factor of about ten when the new integration scheme is used to propagate large systems. |
| Databáze: | OpenAIRE |
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