Generalization of the hierarchical equations of motion theory for efficient calculations with arbitrary correlation functions

Tatsushi Ikeda, Gregory D. Scholes

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The hierarchical equations of motion (HEOM) theory is one of the standard methods to rigorously describe open quantum dynamics coupled to harmonic environments. Such a model is used to capture non-Markovian and non-perturbative effects of environments appearing in ultrafast phenomena. In the regular framework of the HEOM theory, the environment correlation functions are restricted to linear combinations of exponential functions. In this article, we present a new formulation of the HEOM theory including treatment of non-exponential correlation functions, which enables us to describe general environmental effects more efficiently and stably than the original theory and other generalizations. The library and its Python binding we developed to perform simulations based on our approach, named LibHEOM and PyHEOM, respectively, are provided as the supplementary material.

Original languageEnglish (US)
Number of pages1
JournalThe Journal of chemical physics
Volume152
Issue number20
DOIs
StatePublished - May 29 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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