Peng, R; Lindoy, L P; Lee, J (2025) On the discretization error of the discrete generalized quantum master equation. The Journal of Chemical Physics, 163 (13). 134101 ISSN 0021-9606

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Abstract

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112, 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21, 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. This work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel KN and the continuous-time NZ-QME kernel K(NΔt). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δt → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate K(NΔt) from exact dynamics or obtaining accurate dynamics from exact K(NΔt) warrants further investigation.

Item Type:	Article
Subjects:	Quantum Phenomena > Quantum Information Processing and Communication
Divisions:	Quantum Technologies
Identification number/DOI:	10.1063/5.0293127
Last Modified:	10 Jun 2026 14:49
URI:	https://eprintspublications.npl.co.uk/id/eprint/10437