科学与工程计算系列报告——Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems and its infinite-swap limit
主 题: 科学与工程计算系列报告——Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems and its infinite-swap limit
报告人: 周珍楠 研究员 (北京国际数学中心)
时 间: 2017-10-17 15:30-16:30
地 点: 理科1号楼1493
Abstract: In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed representation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMD-SH) method ("DS" method) is also developed to sample the equilibrium distribution of ring polymer configurational space. Besides, The infinite-swap limit of this representation has been investigated, which provides an alternative formulation for thermal average calculations and overcomes the limitations of the "DS" method. We also introduce a multi-scale integrator to efficiently sample the infinite-swap limit. This is joint work with Jianfeng Lu.
