The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method
Abstract
A consistent treatment of environmental effects is proposed in the framework of the multiconfiguration time-dependent Hartree (MCTDH) method. The method is extended in view of treating complex molecular systems which require an exact quantum dynamics for a certain number of “primary” modes while an approximate dynamics is adequate for a class of “secondary” modes. The latter may correspond to the weakly coupled modes in a polyatomic molecule, or the first solvent shell in a solute-solvent complex. For these modes, a description in terms of parameterized functions is introduced. The MCTDH working equations are generalized to allow for the nonorthogonality of these functions, which may take, e.g., a multidimensional Gaussian form. The formalism is developed on the level of both the wave function description and the density matrix description. Dissipative effects are accounted for in terms of a stochastic Hamiltonian approach versus master equation approach in the respective descriptions.
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Metadata
- Authors
- Burghardt, I., Meyer, H.-D., & Cederbaum, L. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-08-15
- Volume
- 111
- Issue
- 7
- Pages
- 2927-2939
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1969895225
- Cited by
- 272
- References
- 41
- FWCI
- 2.47
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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