About the computation of finite temperature ensemble averages of hybrid quantum-classical systems with molecular dynamics

About the computation of finite temperature ensemble averages of hybrid quantum-classical systems with molecular dynamics

Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative approaches for the computation of equilibrium (canonical) ense...

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Bibliographic Details
Main Authors: J L Alonso, C Bouthelier-Madre, A Castro, J Clemente-Gallardo, J A Jover-Galtier
Format: Article
Language:English
Published: IOP Publishing 2021-01-01
Series:New Journal of Physics
Subjects:
molecular dynamics
Ehrenfest dynamics
hybrid quantum classical dynamics
hybrid canonical ensemble
finite temperature
ergodic trajectories
Online Access:https://doi.org/10.1088/1367-2630/abf9b3

Internet

https://doi.org/10.1088/1367-2630/abf9b3

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