Theoretical study of charge-transfer processes at finite temperature using a novel thermal Schrödinger equation

Abstract

Quantum dynamics of electron transfer (ET) between redox pairs at finite temperature is described using an approach based on Thermo-Field Dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. The solution of Thermo-Field Dynamics equations with a novel technique for the propagation of Tensor Trains is implemented and discussed. The methodology is applied to the study of the electron-transfer process between the cofactors in the bacterial reaction center, and the results are compared with the second order cumulant approach, showing that the latter can reproduce both short- and long-time dynamics of the electron-transfer process.