mean-field Ehrenfest

Community: MathModDB

mathematical model

Available identifiers

MaRDI QIDQ6775435

mean-field or Ehrenfest approach to quantum-classical dynamics, named after Paul Ehrenfest

Description

The trajectories for the heavy particle(s) are propagated on a weighted average of potential energy surfaces of the light particle(s). The weights are determined by the amount of nonadiabatic mixing.

List of contained entities

heavy particle Newton equation	$\frac{{\mathrm{d}}^{\mathrm{2}}}{\mathrm{d}{t}^2}\overrightarrow{q}=\overrightarrow{F}/M$
	$F$ represents heavy particle mean force
	$M$ represents heavy particle mass
	$t$ represents time
	$q$ represents heavy particle position
light particle TDSE	$\mathrm{i}\hslash \frac{\partial }{\partial t}|\psi (t){⟩}_r=\hat{h}(r;R)|\psi (t){⟩}_r$
	$\hat{h}$ represents light particle Hamiltonian
	$R$ represents heavy particle position
	$\hslash$ represents reduced Planck constant
	$\mathrm{i}$ represents imaginary unit
	$\psi$ represents light particle state vector
	$r$ represents light particle position
	$t$ represents time

List of computational tasks

heavy particle propagation

light particle propagation

Described at:

Quantum-classical molecular dynamics as an approximation to full quantum dynamics

List of discretizations

pickaback integrator for quantum-classical dynamics

Further items linking to mean-field Ehrenfest

Item	Property
mean-field theory	specialized by
mixed quantum-classical dynamics	specialized by

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