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

The Hartree-Fock method

Introduction Last time we ended up with a simplified Hamiltonian: and having the variational principle for help. It turns out that this simplified Hamiltonian is not simple enough. In this post I’ll expose one method that allows one to do calculations for quite complex quantum systems, the Hartree-Fock method. Because the subject is quite large, … Read moreThe Hartree-Fock method

How to solve a quantum many body problem

Introduction Quite a bit of time passed since my last post on this blog. I had a visit to the sunny Spain, I switched to a double-surface hang glider and I had to take a little care of my firm. Despite those things, I did a little bit of work for the blog, but it … Read moreHow to solve a quantum many body problem

Monte Carlo Methods

Introduction This is an important branch of computational physics and hopefully I’ll have several programs to post on this topic. I’m quite sure I’ll post at least one. I’ll write here some theoretical things briefly describing the methods, to be referenced later. But before going into that, I’ll point to a book on Computational Physics1 … Read moreMonte Carlo Methods