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Updated: Sep 11, 2025
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Predicting and Understanding Diffusion Lengths and Lifetimes in Solids via a Many-Body Ab Initio Method: The Role of
1Hefei University of Technology, Department of Physics, Hefei, Anhui 230601, China.
Abstract:
We present an ab initio method of diffusion, relaxation, and dephasing processes of arbitrary observables and corresponding diffusion lengths and lifetimes in solids. The method is based on a linearized density-matrix master equation, with quantum treatment of electron scattering processes. It enables clear ab initio descriptions of long lifetimes and diffusion lengths using approximate formulas at different levels, such as Dyakonov-Perel and drift-diffusion relations for spin decay and those beyond with coupled dynamics. Our results of graphene-h-BN show that the coupling between dynamical processes can significantly affect spin diffusion and relaxation. Our method provides a transparent and powerful tool for predicting and understanding diffusion and relaxation.
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