NQCDynamics.jl
NQCDynamics.jl copied to clipboard
Time Integrators more compatible with DiffEq
trafficstars
To create a new framework where we break down our problem into nuclear and electronic propagation with seperate (coupled) integrators. This allows for a few benefits
- Variable timestepping between the different systems
- Utilisation of the full suite of DiffEq integrators where applicable, e.g. out of the box Tsit5 for electrons and VelocityVerlet for nuclei
- GPU compatible solvers for systems where we want
- Automatic compatibility with future DiffEq versions (prevent the fsalfirstlast issue from returning)
A new style of coupled integrator has been created by myself and the next step is to write the codes dynamics and problem setup in a way which is compatible with this new style. This will be begun on a branch that I shall link here