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Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.
J Chem Phys ; 145(16): 164105, 2016 Oct 28.
Artigo em Inglês | MEDLINE | ID: mdl-27802656
ABSTRACT
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is implemented in the interaction picture to allow a more effective description of correlation effects. It is shown that the artificial correlation present in the original Schrödinger picture can be removed with an appropriate choice of the zeroth-order Hamiltonian. Thereby, operators in the interaction picture are obtained through time-dependent unitary transformations, which have negligible computational cost compared with other parts of the ML-MCTDH algorithm. The efficiency of the method is demonstrated by application to a model of vibrationally coupled charge transport in molecular junctions.

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Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2016 Tipo de documento: Artigo País de afiliação: Estados Unidos