Incorporating Lindblad decay dynamics into mixed quantum-classical simulations.

Abstract

We derive the L-mean-field Ehrenfest (MFE) method to incorporate Lindblad jump operator dynamics into the MFE approach. We map the density matrix evolution of Lindblad dynamics onto pure state coefficients using trajectory averages. We use simple assumptions to construct the L-MFE method that satisfies this exact mapping. This establishes a method that uses independent trajectories that exactly reproduce Lindblad decay dynamics using a wavefunction description, with deterministic changes of the magnitudes of the quantum expansion coefficients, while only adding on a stochastic phase. We further demonstrate that when including nuclei in the Ehrenfest dynamics, the L-MFE method gives semi-quantitatively accurate results, with the accuracy limited by the accuracy of the approximations present in the semiclassical MFE approach. This work provides a general framework to incorporate Lindblad dynamics into semiclassical or mixed quantum-classical simulations.