Efficient propagation of the hierarchical equations of motion using the matrix product state method

Qiang Shi; Yang Xu; Yaming Yan; Meng Xu

doi:10.1063/1.5026753

Efficient propagation of the hierarchical equations of motion using the matrix product state method

J Chem Phys. 2018 May 7;148(17):174102. doi: 10.1063/1.5026753.

Authors

Qiang Shi¹, Yang Xu¹, Yaming Yan¹, Meng Xu¹

Affiliation

¹ Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China and University of Chinese Academy of Sciences, Beijing 100049, China.

PMID: 29739219
DOI: 10.1063/1.5026753

Abstract

We apply the matrix product state (MPS) method to propagate the hierarchical equations of motion (HEOM). It is shown that the MPS approximation works well in different type of problems, including boson and fermion baths. The MPS method based on the time-dependent variational principle is also found to be applicable to HEOM with over one thousand effective modes. Combining the flexibility of the HEOM in defining the effective modes and the efficiency of the MPS method thus may provide a promising tool in simulating quantum dynamics in condensed phases.