fewest switches surface hopping 1

Community: MathModDB

mathematical model

Available identifiers

MaRDI QIDQ6775432

original fewest switches surface hopping trajectories for quantum-classical dynamics

Also known as Molecular Dynamics with Quantum Transitions, Trajectory Surface Hopping

Description

The trajectories for the heavy particle(s) are propagated on a single potential energy surface (PES) of the light particle(s), but they are allowed to change surface, especially near regions of large nonadiabatic couplings.

List of contained entities

heavy particle Newton equation	$\frac{d^{2}}{d t^{2}} \vec{q} = \vec{F} / M$
	$F$ represents heavy particle mean force
	$M$ represents heavy particle mass
	$t$ represents time
	$q$ represents heavy particle position

light particle TISE	$\hat{h} (r; R) \| ϕ_{n} (R) ⟩_{r} = E_{n} (R) \| ϕ_{n} (R) ⟩_{r}$
	$E$ represents light particle eigen energy
	$\hat{h}$ represents light particle Hamiltonian
	$R$ represents heavy particle position
	$n$ represents quantum number
	$r$ represents light particle position
	$\| ϕ ⟩$ represents light particle eigen state

light particle nonadiabatic criterion 1	$P > r$
	$P$ represents light particle nonadiabatic probability 1
	$r$ represents random number

List of computational tasks

heavy particle propagation
heavy particle velocity adjustment
light particle nonadiabatic transitions

Described at:

Molecular dynamics with electronic transitions

Further items linking to fewest switches surface hopping 1

Item	Property
mixed quantum-classical dynamics	specialized by

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