Mixed quantum-classical dynamics

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

continuous-space model, continuous-time model, mathematical model

MaRDI QIDQ6675431FDOCommunityMathModDBWikidataQ65091550ScholiaQ65091550

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.

Contained entities

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

quantum model (closed system)
initial condition for quantum state	$ψ (t = 0) = ψ_{0}$	initial condition
	$ψ$ represents quantum state
	$t$ represents time
	$ψ_{0}$ represents initial value of quantum state

initial condition for momentum	$p (t = 0) = p_{0}$	initial condition
	$p$ represents particle momentum
	$t$ represents time
	$p_{0}$ represents initial value of momentum

classical dynamics model

Assumptions

quantum-classical mass separation

References

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

Specializations

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

Further links

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

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