Reduced Dynamical Maps in Finite Temperature Vibronic Coupling Models via Choi Matrices: Numerical Methods and Applications

Abstract

We present a streamlined implementation of a computational framework for constructing and analyzing reduced dynamical maps for complex system--bath models at finite temperature. The methodology is based on three established ingredients of quantum dynamics: the Choi--Jamiołkowski isomorphism for the representation of quantum channels, thermofield (TFD) purification of thermal environments, and tensor-train (TT) propagation of the resulting enlarged pure state. The reduced map is obtained from a single unitary propagation in a thermofield-doubled Hilbert space and represented in matrix form through the Choi--Jamiołkowski isomorphism. The TFD evolution is implemented in the TT representation, enabling efficient propagation of high-dimensional purified thermal states. We illustrate the methodology for exciton transfer in the Fenna--Matthews--Olson complex with site-dependent structured spectral densities represented by discretized bosonic environments. The resulting maps are used to analyze decoherence, relaxation, and finite-memory effects, and to assess the crossover to an effectively time-local description. The proposed approach provides a route to compute reduced propagators and to post-process them into memory kernels, transfer tensors, and effective kinetic rate descriptions for complex molecular systems.