Quantum-Classical Model

Available identifiers

WikidataQ65091550 ScholiaQ65091550MaRDI QIDQ6675431

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

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.

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List of mathematical expressions with quantities

Initial Classical Momentum	$p(t=0)=p_0$
$p$ symbol represents Classical Momentum
$t$ symbol represents Time
Initial Classical Position	$q(t=0)=q_0$
$q$ symbol represents Classical Position
$t$ symbol represents Time
Initial Quantum State	$\psi (t=0)={\psi }_0$
$\psi$ symbol represents Quantum State Vector
$t$ symbol represents Time
Classical Dynamics Model
Quantum Model (Closed System)

Mathematical models specializing Quantum-Classical Model

Fewest Switches Surface Hopping 1

Fewest Switches Surface Hopping 2

Mean Field Ehrenfest

Related URL

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

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