题目: Adaptive Multiscale Simulations: QM/MM and Beyond

报告人: Prof. Hai Lin

       University of Colorado Denver

时间: 2021年9月28日（周二）10:00

地点: 曾呈奎楼B311（线上）

摘要:

In adaptive multiscale simulations, atomic descriptions may vary on-the-fly continuously and smoothly between different levels of theory. For example, adaptive QM/MM allows atoms to be reclassified on-the-fly as QM or MM in simulations. This enables the use of a small QM zone, the contents of which are updated automatically as needed. Adaptive QM/MM is very attractive to the modeling of diffusive systems such as ion solvation and transport. This talk will introduce the family of adaptive-partitioning algorithms, followed by the extensions of these methods to treat proton transfer via the Grotthuss mechanism. We will also present our latest progress that goes beyond the two-layer QM/MM models.