Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.
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.
Department of Chemistry, University of Colorado Denver, Denver, Colorado 80217-3364, USA.
Haobin
H
Wang
Institute for Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058, Germany.
Michael
M
Thoss