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Time Integrators more compatible with DiffEq

Open htsnowden opened this issue 1 month ago • 0 comments
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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

htsnowden avatar Oct 15 '25 08:10 htsnowden