136 citations · 634 across the 12 of their papers we have counts for
12 papers
Negative Zero-Point-Energy Parameter in the Meyer-Miller Mapping Model for Nonadiabatic Dynamics
Xin He, Zhihao Gong, Baihua Wu +1
The celebrated Meyer-Miller mapping model has been a useful approach for generating practical trajectory-based nonadiabatic dynamics methods. It is generally assumed that the zero-…
Unified Formulation of Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics
Jian Liu, Xin He, Baihua Wu
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupl…
New Phase Space Formulations and Quantum Dynamics Approaches
Xin He, Baihua Wu, Youhao Shang +3
We report recent progress on the phase space formulation of quantum mechanics with coordinate-momentum variables, focusing more on new theory of (weighted) constraint coordinate-mo…
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics
Xin He, Baihua Wu, Zhihao Gong +1
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems, which is reminiscent of the renowned Meyer-Miller mapping Hamiltonian, involves a commutator…
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…
Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions
Jian Liu
We introduce the isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian (with only 1-electron interactions). This suggests that all meth…
A Unified Theoretical Framework for Mapping Models for the Multi-State Hamiltonian
Jian Liu
We propose a new unified theoretical framework to construct equivalent representations of the multi-state Hamiltonian operator and present several approaches for the mapping onto t…
A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat
Jian Liu, Dezhang Li, Xinzijian Liu
We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is em…