Light particle nonadiabatic probability 2

FSSH-2 probability for a nonadiabatic transition of the light particle(s) subsystem, induced by the heavy particle(s) dynamics

continuous-space quantity, continuous-time quantity, quantity

MaRDI QIDQ6775404 FDOCommunityMathModDB

Description

Numerical problems due to the (near) divergence of the nonadiabatic coupling tensor elements are circumvented here, thus allowing much longer time steps than in Tully's traditional FSSH-1.

Formula(s) and quantities

Defining Formula: $\begin{array}{ccc}{P}_{mn}(t,t+\mathrm{\Delta }t)& \equiv & \frac{{\rho }_{mm}(t)-{\rho }_{mm}(t+\mathrm{\Delta }t)}{{\rho }_{mm}(t)}\\ c(t+\mathrm{\Delta }t)& =& \exp (-\mathrm{i}E\mathrm{\Delta }t/\hslash )\mathrm{\Gamma }(t,t+\mathrm{\Delta }t)c(t)\\ {\rho }_{mm}(t)& =& c_m^2(t)\end{array}$

$E$ symbol represents light particle eigen energy

$\mathrm{\Delta }t$ symbol represents time step

$\hslash$ symbol represents reduced Planck constant

$\rho$ symbol represents light particle density matrix

$c$ symbol represents light particle expansion coefficient

$t$ symbol represents time

$P$ symbol represents light particle nonadiabatic probability 2

$\mathrm{\Gamma }$ symbol represents light particle time overlap

$m$ symbol represents quantum number

$n$ symbol represents quantum number

References

FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability

Further links

Item	Property
light particle nonadiabatic criterion 2	symbol represents
light particle nonadiabatic probability 2	symbol represents

---

Edit light particle nonadiabatic probability 2 item

This page was built for quantity: light particle nonadiabatic probability 2