Car-Parrinello Quantum Molecular Dynamics

Introduction I have another repository on GitHub. I decided to have one where I’ll put python code for computational physics issues that are simpler / less complete than the code for the C++ projects. I’ll put there both jupyter notebooks and python scripts. At this moment there are only two of them, hopefully I’ll add … Read more

Boron with STO6G

Variational Quantum Monte Carlo

Introduction   I’ll try to describe here briefly another project I have on GitHub1. There will not be much except links, but hopefully those will be useful. The project is far from being perfect, the simple averaging used there for example could be improved, as there are autocorrelations that one should be aware of, but … Read more

Cu band structure

Korringa–Kohn–Rostoker method

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


Augmented Plane Waves

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

radial wavefunctions

DFT for an atom

Introduction I have a new project on GitHub1. The project is using Density Functional Theory to do calculations for an atom. The project is actually not so new, I’ve put it on GitHub more than three months ago, but it had some issues I had to solve and also I did not have patience until … Read more