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Add tutorial-style notebooks to explain ADC theory

Open mfherbst opened this issue 5 years ago • 1 comments

Sections for 0_basics:

  • [x] Overview
  • [x] Backends
  • [ ] Theory (just a bit about the matrix structure, the ISR, similarity to MP, CC and CI ... no details just a working man's knowledge)
  • [ ] Tweaks (convergence tolerance, subspace, threading, ...)
  • [ ] Properties (What sort of properties adcc can compute, just an overview no details)
  • [ ] Core excitations (A chapter focusing on CVS and core-excited states, XES, XAS, core space setup etc)
  • [ ] Embedding and solvation

Other sections / topics:

  • [ ] Dataframe export and visualisation
  • [ ] In-depth discussion of ADC theory including equations (using the einsum and Tensor interface of adcc to teach ADC methods to newcomers.)
  • [ ] Custom tensors and implementing equations (explain einsum etc.)

mfherbst avatar Dec 22 '19 20:12 mfherbst

While we're on it, we should restructure the example files. Best would be to restructure according to topics (properties, plotting, X-ray) and put a readme in each subdirectory, which can be easily seen on github. From the adcc docs one could just link directly to these folders.

mfherbst avatar May 05 '20 16:05 mfherbst