报告摘要：Unraveling nuclear quantum effects in dynamic, spectroscopic and thermodynamic properties of complex molecular systems has long been challenging in modern physical chemistry. In this context, I will describe some recent progress in my research group on path integral molecular dynamics (PIMD) for quantum statistics. We employ the Kolmogorov operator to develop a unified framework that covers both stochastic and deterministic thermostatting algorithms. In this framework, most conventional PIMD algorithms can be unified in the “side”/“end” schemes. More importantly, the “middle” scheme for PIMD proposed by us significantly improves the sampling efficiency as well as accuracy for general molecular systems for NVT and NPT ensembles.

报告人简介：

刘剑，北京大学化学与分子工程学院教授、博导，国家杰出青年基金获得者。2005年于UIUC获博士学位，之后分别在UC Berkeley和Stanford University从事博士后研究研究。2015年获中国化学会唐敖庆理论化学青年奖，2019年获亚太理论和计算化学家协会Pople奖章。研究兴趣为分子体系的化学动力学和热力学的量子和半经典理论方法发展。