H-Kr Cross Section

Quantum Scattering

Introduction I have a project on GitHub about Quantum Scattering1 on a Lennard-Jones potential. The idea is from chapter 2 of a book2 I already mentioned on this blog. For this project I won’t put theory here, but refer you to the book instead. It’s a very good book, it’s worth having. I don’t know … Read moreQuantum Scattering

Diamond band structure

Tight Binding

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 moreTight Binding

Ge band structure

Empirical Pseudopotential

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 moreEmpirical Pseudopotential

Kohn-Sham equations

Density Functional Theory

Introduction As I already revealed in the last post, I intend to have several projects with Density Functional Theory on this blog. I already have a simple project on GitHub, about a ‘quantum dot’1 with volumetric visualization of orbitals with VTK. I thought that exposing some theory in a separate post would be nice for … Read moreDensity Functional Theory

CO2 molecule

The Hartree-Fock program

Introduction After some posts about the theory it is time to present the Hartree-Fock program1. You might find the previous posts useful, along with the links in there: How to solve a quantum many-body problem, The Hartree-Fock method. Here is the program in action (the final version might have minor differences): Although it doesn’t show … Read moreThe Hartree-Fock program