136 citations · 634 across the 12 of their papers we have counts for
5 papers · 1 filter
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water
Xinzijian Liu, Jian Liu
Understanding the Raman spectroscopy at the atomistic level is important for the elucidation of dynamical processes in liquid water. Because the polarizability (or its time derivat…
Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics
Dezhang Li, Zifei Chen, Zhijun Zhang +1
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is de…
Path Integral Molecular Dynamics for Exact Quantum Statistics of Multi-Electronic-State Systems
Xinzijian Liu, Jian Liu
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent prog…
Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics
Dezhang Li, Xu Han, Yichen Chai +5
Langevin dynamics has become a popular tool to simulate the Boltzmann equilibrium distribution. When the repartition of the Langevin equation involves the exact realization of the…
A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics
Zhijun Zhang, Xinzijian Liu, Zifei Chen +3
We show a unified second-order scheme for constructing simple, robust and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When…