Light Particle Nonadiabatic Probability 1

Available identifiers

MaRDI QIDQ6775402

FSSH-1 probability for a nonadiabatic transition of the light particle(s) subsystem, induced by the heavy particle(s) dynamics

Description

Numerical problems may occur due to the (near) divergence of the nonadiabatic coupling tensor elements, thus enforcing very small time steps.

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Defining Formula: $\begin{array}{rlr}{P}_{mn}(t,t+\mathrm{\Delta }t)& \equiv & \frac{{\rho }_{mm}(t)-{\rho }_{mm}(t+\mathrm{\Delta }t)}{{\rho }_{mm}(t)}\\ & =& \max [0,-\frac{2\mathrm{\Delta }t}{\hslash {\rho }_{mm}}\mathrm{\Re }({\rho }_{mn})d_{mn}\cdot v]\end{array}$

$\mathrm{\Delta }t$ symbol represents Time Step

$\hslash$ symbol represents Planck Constant

$\rho$ symbol represents Light Particle Density Matrix

$d$ symbol represents Light Particle Nonadiabatic Coupling 1

$v$ symbol represents Heavy Particle Velocity

$P$ symbol represents Light Particle Nonadiabatic Probability 1

$t$ symbol represents Time

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