Role of quantum information in HEOM trajectories

Humphries, Ben S., Kinslow, Joshua C., Green, Dale ORCID: https://orcid.org/0000-0002-2549-0486 and Jones, Garth A. (2024) Role of quantum information in HEOM trajectories. Journal of Chemical Theory and Computation, 20 (13). 5383–5395. ISSN 1549-9618

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Abstract

Open quantum systems often operate in the non-Markovian regime where a finite history of a trajectory is intrinsic to its evolution. The degree of non-Markovianity for a trajectory may be measured in terms of the amount of information flowing from the bath back into the system. In this study, we consider how information flows through the auxiliary density operators (ADOs) in the hierarchical equations of motion. We consider three cases for a range of baths, underdamped, intermediate, and overdamped. By understanding how information flows, we are able to determine the relative importance of different ADOs within the hierarchy. We show that ADOs sharing a common Matsubara axis behave similarly, while ADOs on different Matsubara axes behave differently. Using this knowledge, we are able to truncate hierarchies significantly, thus reducing the computation time, while obtaining qualitatively similar results. This is illustrated by comparing 2D electronic spectra for a molecule with an underdamped vibration subsumed into the bath spectral density.

Item Type:	Article
Additional Information:	Acknowledgments: The research presented in this paper was carried out on the High Performance Computing Cluster supported by the Research and Specialist Computing Support service at the University of East Anglia. B.S.H thanks the Faculty of Science, University of East Anglia for studentship funding. G.A.J. and D.G. acknowledge support from the Engineering and Physical Sciences Research Council under awards no. EP/V00817X/1.
Faculty \ School:	Faculty of Science > School of Mathematics (former - to 2024) Faculty of Science > School of Chemistry (former - to 2024) Faculty of Science Faculty of Science > School of Physics (former - to 2024)
UEA Research Groups:	Faculty of Science > Research Groups > Centre for Photonics and Quantum Science Faculty of Science > Research Groups > Chemistry of Light and Energy Faculty of Science > Research Groups > Fluids & Structures Faculty of Science > Research Groups > Quantum Matter Faculty of Science > Research Groups > Numerical Simulation, Statistics & Data Science
Depositing User:	LivePure Connector
Date Deposited:	24 Jun 2024 13:30
Last Modified:	07 Nov 2024 12:47
URI:	https://ueaeprints.uea.ac.uk/id/eprint/95661
DOI:	10.1021/acs.jctc.4c00144

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