band structure

Cu band structure

Korringa–Kohn–Rostoker method

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Introduction As I mentioned in the previous post, I already have a project on KKR on GitHub1. I won’t add here a lot of description, I’ll point you some references instead. Usually I also try to add links to some other projects that are small enough to be comprehensible in a reasonable time, this time … Read more

APW Cu

Augmented Plane Waves

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Introduction Again, I have a new project on GitHub. It’s not so new, it was working already last year (the APW part) but I didn’t have the patience to write a description for it until now. Actually, there are two new projects on GitHub, related, but this post is about the Augmented Plane Waves1 one. … Read more

Diamond band structure

Tight Binding

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Introduction There are many methods to calculate band structures of crystals. I implemented the Empirical Pseudopotential project, some of the code can be reused for other methods. One of the methods is simple and fast, the tight binding method, so I simply took the code from the last project, cut a part out and modified … Read more

Ge band structure

Empirical Pseudopotential

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Introduction I did not write anything on the blog for a long time. I was very busy, I had less time for it. Nevertheless, I did some work on some projects related with it. One of them, a DFT program that calculates a molecule with the supercell method, was supposed to be the theme for … Read more