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Could you give some hints about good literature? #3

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sambaPython24 opened this issue Aug 16, 2022 · 2 comments
Open

Could you give some hints about good literature? #3

sambaPython24 opened this issue Aug 16, 2022 · 2 comments

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@sambaPython24
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Hello,
your idea to create an educational version of a DFT solver is great and so is your
style of coding and the explanations in the code!
Did you follow any literature when programming the code or do you recommend any to follow what you did?
A hint or some formulas would be amazing (also in order to solve your assignement tasks).
Thank you!

@jackbaker1001
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bump on this @tovrstra would love to know if there exists a text/texts one can use side-by-side to this code implementation!

@tovrstra
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I'm sorry for having missed the original post. My mailbox is a battlefield at times...

This is in the first place based on my understanding of Kohn-Sham DFT and central problems, so I did not follow any book in particular. I've originally learned it from an M.Sc. syllabus, which was based on a few books, most notably the one of Parr and Yang. The P&Y book is definitely still great, despite its age.

I do also give a two-week contribution to a computational physics course, where I explain the basics of HF and DFT for electronic structure calculations. For that course, we use the Computational Physics by Thijssen, but over the years my slide deck was made more and more consistent and the notation and build-up is actually closer to that of Parr and Yang. (I had to put in remarks to draw the connection with Thijssen again, because I completely diverged from it.)

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