light particle nonadiabatic probability 1

Community: MathModDB

continuous-space quantity

continuous-time quantity

quantity

Available identifiers

MaRDI QIDQ6775402 FDOQ6775402

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.

Defining Formula: $P_{mn}(t,t+\Delta t)\equiv \max [0,-\frac{2\Delta t}{\hslash {\rho }_{mm}}\mathrm{\Re }({\rho }_{mn})d_{mn}\cdot v]$

$\Delta t$ symbol represents time step

$\rho$ symbol represents light particle density matrix

$d$ symbol represents light particle nonadiabatic coupling (first order)

$v$ symbol represents heavy particle velocity

$P$ symbol represents light particle nonadiabatic probability 1

$t$ symbol represents time

$m$ symbol represents quantum number

$n$ symbol represents quantum number

Described at:

Molecular dynamics with electronic transitions

Further items linking to light particle nonadiabatic probability 1

Item	Property
light particle nonadiabatic criterion 1	symbol represents
light particle nonadiabatic probability 1	symbol represents

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