More initial conditions

NQCD / NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!

https://nqcd.github.io/NQCDynamics.jl/stable

MIT License

57 stars 4 forks source link

More initial conditions #311

Open Alexsp32 opened 11 months ago

Alexsp32 commented 11 months ago

@clbox ’s changes
Incidence kinetic energy distribution (couple translational energy distribution to ro-vibrational)
centre of mass Maxwell-Boltzmann distribution
arbitrary incidence angles (surface normal or hkl)
beyond diatomics…

Alexsp32 commented 10 months ago

@reinimaurer1 has started us off with a centre of mass translation for VelocityBoltzmann: https://github.com/NQCD/NQCDistributions.jl/pull/11

Alexsp32 commented 2 months ago

@reinimaurer1 Do I remember correctly that you'd finished implementing an updated Wigner distribution?

reinimaurer1 commented 2 months ago

I am able to initialise a Wigner distribution with a finite centre of mass velocity applied to it. I am doing that with the existing Wigner distribution. So far only tested for 1D (soon 2D), but I know it is correct as it fits quantum dynamics results, but to make this more user-friendly, it would need a new wrapper function.

reinimaurer1 commented 2 months ago

I'll show it this afternoon and we can discuss how to get this merged.