Add tutorial-style notebooks to explain ADC theory - Githubissues

adc-connect / adcc

adcc: Seamlessly connect your program to ADC

https://adc-connect.org

GNU General Public License v3.0

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Add tutorial-style notebooks to explain ADC theory #34

Open mfherbst opened 4 years ago

mfherbst commented 4 years ago

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 commented 4 years ago

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.