Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach

Quantum electron-vibrationaldynamics in molecular systems at finite temperature is described using an approach based on the thermo fielddynamicstheory. This formulation treats temperature effects in theHilbert space without introducing the Liouville space. A comparison with thetheoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo fielddynamicsequations with a novel technique for the propagation oftensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantumdynamics of complex molecular systems at finite temperature.

Source: Journal of Chemical Physics - December 8, 2016 Category: Physics Authors: Raffaele Borrelli and Maxim F. Gelin Source Type: research