Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods

This review provides the fundamental theoretical tools for the development of a complete wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite temperature. The methodology is based on the non‐equilibrium thermo‐field dynamics (NE‐TFD) representation of quantum...

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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 11; číslo 6; s. e1539 - n/a
Hlavní autoři: Borrelli, Raffaele, Gelin, Maxim F.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA Wiley Periodicals, Inc 01.11.2021
Wiley Subscription Services, Inc
Témata:
Charge transfer
Chemistry
Coherence
Complex systems
Computer applications
Dynamics
Equations of motion
HEOM
Mathematical analysis
Matrix representation
Mechanics
Methods
Molecular modelling
Open systems
Oxidoreductions
Physical chemistry
quantum dynamics
Quantum mechanics
Quantum phenomena
Statistical mechanics
Temperature
Tensors
tensor‐train
thermo‐field dynamics
time‐dependent variational principle
ISSN:1759-0876, 1759-0884
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Shrnutí:This review provides the fundamental theoretical tools for the development of a complete wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite temperature. The methodology is based on the non‐equilibrium thermo‐field dynamics (NE‐TFD) representation of quantum mechanics, which is alternative to the commonly used density matrix representation. TFD concepts are extended and integrated with the tensor‐train (TT) numerical tools leading to a novel and powerful theoretical and computational framework for the study of complex quantum dynamical problems. In addition, NE‐TFD techniques are extended to enable the study of dissipative open systems via a new formulation of the hierarchical equations of motion (HEOM) fully integrated with TT methodologies. We demonstrate that the combination of the TFD machinery with computational advantages of TTs results in a powerful theoretical and computational framework for scrutinizing dynamics of complex multidimensional electron‐vibrational systems. We illustrate the validity and the computational advantages of the developed methodologies by applying them to the study of quantum coherence effects in the energy‐transfer processes in antenna systems, to the analysis of fingerprints of vibrational modes in electron‐transfer and charge‐transfer processes in various model and realistic multidimensional molecular systems, as well as to simulation of other fundamental models of physical chemistry. This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Theoretical and Physical Chemistry > Statistical Mechanics The combination of non‐equilibrium thermo‐filed dynamics (NE‐TFD) theory and tensor‐train (TT) numerical approaches provides an effective method for the simulation of the dynamics of complex molecular systems at finite temperature. The detailed microscopic structure of the electron–vibration interactions can be treated in an exact way unravelling the role played by vibronic resonances in excitation energy transfer and electron transfer processes.
Bibliografie:Funding information
Edited by
Horizon 2020 Framework Programme, Grant/Award Number: 826013; The University of Torino, Grant/Award Number: BORR‐RILO‐19‐01
Peter R. Schreiner, Editor‐in‐Chief
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ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1539