Supplementary data: Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths

Citation: Ovcharenko, Roman and Fingerhut, Benjamin: Supplementary data: Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths. 21. March 2025. Open Data LMU. 10.5282/ubm/data.615

Abstract

This dataset contains the simulation data presented in the paper "Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths". Path integral methods, like the quasi-adiabatic propagator path integral (QUAPI), are widely used in general-purpose and highly accurate numerical benchmark simulations of open quantum systems, particularly in regimes inaccessible to perturbative methods. Nevertheless, the applicability of the QUAPI method to realistic systems of interest is restricted by the exponentially growing computer memory requirements with respect to the size of the quantum system and the time range of non-Markovian correlation effects. This exponential “wall” becomes even more severe for multiple non-commuting fluctuating environments. In the present work, we address the numerical efficiency and accuracy of approximations that have been introduced for the QUAPI method with a single general environment, for the case of two independent non-commuting environments where one of them is considered as a pure dephasing environment. Specifically, we consider a sharply defined cut-off of the memory time, path filtering and mask assisted coarse graining of influence functional coefficients (MACGIC-QUAPI) as approximations. We demonstrate that commonly applied numerical techniques such as path filtering cannot be straightforwardly transferred to the two-bath case even in the weak-coupling and quasi-Markovian limits. On the other hand, the sharply defined memory cut-off can be accurately handled with the mask assisted coarse graining approach. Our findings demonstrate that if system coupling operators to different baths do not commute, the additive nature of the statistically independent environments may be misleading. Particularly, the quasi-Markovian nature of a pure dephasing bath is lost, once there simultaneously exists another non-commuting source of fluctuations. Data to: R. Ovcharenko and B. P. Fingerhut, Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths, submitted to J. Chem. Phys. (2025) Available under: https://doi.org/10.48550/arXiv.2503.21693

Uncontrolled Keywords

open quantum systems, non-Markovian dynamics, path integral methods, non-commuting system bath interactions

• Item Type: Data
• Contact Person: Fingerhut, Benjamin
• E-Mail of Contact: benjamin.fingerhut at cup.lmu.de
• URL of Contact: https://fingerhut.cup.uni-muenchen.de
• Subjects: Chemistry and Pharmacy
• Dewey Decimal Classification: 500 Natural sciences and mathematics; 500 Natural sciences and mathematics > 530 Physics; 500 Natural sciences and mathematics > 540 Chemistry and allied sciences