Details

Autor(en) / Beteiligte

• Xing, Tao
• Li, Tianchu
• Yan, Yaming
• Bai, Shuming
• Shi, Qiang

Titel

Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions

Ist Teil von

• The Journal of chemical physics, 2022-06, Vol.156 (24), p.244102-244102

Ort / Verlag

Melville: American Institute of Physics

Erscheinungsjahr

2022

Quelle

American Institute of Physics (AIP) Journals

Beschreibungen/Notizen

• We investigate the application of the imaginary time hierarchical equations of motion method to calculate real time quantum correlation functions. By starting from the path integral expression for the correlated system–bath equilibrium state, we first derive a new set of equations that decouple the imaginary time propagation and the calculation of auxiliary density operators. The new equations, thus, greatly simplify the calculation of the equilibrium correlated initial state that is subsequently used in the real time propagation to obtain the quantum correlation functions. It is also shown that a periodic decomposition of the bath imaginary time correlation function is no longer necessary in the new equations such that different decomposition schemes can be explored. The applicability of the new method is demonstrated in several numerical examples, including the spin-Boson model, the Holstein model, and the double-well model for proton transfer reaction.