Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation

Raffaele Borrelli; Sergey Dolgov

doi:10.1021/acs.jpcb.1c02724

Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation

Raffaele Borrelli, Sergey Dolgov

University of Turin

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23 Citations (SciVal)

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Abstract

The non-equilibrium thermo-field dynamics formulation of the hierarchical equations of motion combined with the tensor-train representation of the density matrix is discussed, and a new numerical integration scheme is introduced. The numerical methodology is based on an adaptive low-rank Galerkin reduction scheme and can preserve linear invariants (such as the trace of the density matrix). The method is applied to the study of the charge transfer dynamics in model pentacene molecular aggregates. The combined effect of a discrete set of molecular vibrational modes and a thermal bath is investigated, paying special attention to the coherent-incoherent transition of the charge transport. The new computational framework is shown to be a very promising methodology for the study of the quantum dynamics of complex molecular systems in the condensed phase.

Original language	English
Pages (from-to)	5397-5407
Number of pages	11
Journal	Journal of Physical Chemistry B
Volume	125
Issue number	20
Early online date	13 May 2021
DOIs	https://doi.org/10.1021/acs.jpcb.1c02724
Publication status	Published - 27 May 2021

Bibliographical note

Funding Information:
R.B. is deeply indebted to Professor Yoshitaka Tanimura for enlightening discussions about HEOM formalism and to Professor Maxim Gelin for his constant support on the development of this work. This project has received funding from the European Union’s Horizon 2020 Research and Innovation Program under Grant Agreement 826013. The author further acknowledges CINECA Awards VEMPS-HP10CU4N9A and MATSEC-HP10CTVK2K under the ISCRA initiative for the availability of high-performance computing resources and support and the University of Torino for the local research funding Grant BORR-RILO-19-01.

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/acs.jpcb.1c02724

BD-TTChem-2021
This document is the Accepted Manuscript version of a Published Work that appeared in final form in J. Phys. Chem. B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcb.1c02724
Accepted author manuscript, 583 KB

Cite this

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abstract = "The non-equilibrium thermo-field dynamics formulation of the hierarchical equations of motion combined with the tensor-train representation of the density matrix is discussed, and a new numerical integration scheme is introduced. The numerical methodology is based on an adaptive low-rank Galerkin reduction scheme and can preserve linear invariants (such as the trace of the density matrix). The method is applied to the study of the charge transfer dynamics in model pentacene molecular aggregates. The combined effect of a discrete set of molecular vibrational modes and a thermal bath is investigated, paying special attention to the coherent-incoherent transition of the charge transport. The new computational framework is shown to be a very promising methodology for the study of the quantum dynamics of complex molecular systems in the condensed phase. ",

author = "Raffaele Borrelli and Sergey Dolgov",

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Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation

Abstract

Bibliographical note

ASJC Scopus subject areas

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