mixed quantum-classical dynamics

Community: MathModDB

continuous-space model	continuous-time model	mathematical model

Available identifiers

WikidataQ65091550 ScholiaQ65091550MaRDI QIDQ6675431 FDOQ6675431

hybrid quantum-classical model for a system with fast and slow degrees of freedom

Also known as Hybrid Quantum-Classical Dynamics, Quantum-Classical Molecular Dynamics

Relation between methods for nonadiabatic dynamics, highlighting the methods in the NA-MQC class.

Description

Used to describe the dynamics of a system comprising of light/fast and heavy/slow particles where the classical approximation can be only justified for the latter ones, as is usually the case in molecular dynamics. There, non-adiabatic transitions of the quantum subsystem (usually electrons) can be triggered by dynamics of the classical subsystem (usually nuclei) and vice versa. Note that the many different approaches to quantum-classical dynamics, most notably surface hopping trajectories simulations, differ in the way how the nonadiabatic transition probabilities are calculated.

List of contained entities

classical dynamics model
initial momentum	$p (t = 0) = p_{0}$	initial condition
	$p$ represents particle momentum
	$t$ represents time

initial position	$q (t = 0) = q_{0}$	initial condition
	$q$ represents particle position
	$t$ represents time

initial quantum state	$ψ (t = 0) = ψ_{0}$	initial condition
	$ψ$ represents quantum state
	$t$ represents time

quantum model (closed system)

List of assumptions

quantum-classical mass separation

Described at:

https://en.wikipedia.org/wiki/Mixed_quantum-classical_dynamics

Mixed quantum–classical dynamics
Nonadiabatic Molecular Dynamics Based on Trajectories
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Mathematical models specializing mixed quantum-classical dynamics

fewest switches surface hopping 1
fewest switches surface hopping 2
mean-field Ehrenfest

Further items linking to mixed quantum-classical dynamics

Item	Property
molecular dynamics simulation	modelled by
molecular reaction dynamics	modelled by
molecular spectroscopy (transient)	modelled by
molecular spectrosopy (stationary)	modelled by
nonadiabatic molecular dynamics	modelled by

This page was built for model: mixed quantum-classical dynamics