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

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

d orbital

DFT for a Quantum Dot

Introduction This post is describing another project that is leading (hopefully) towards something a little more serious: DFT Quantum Dot1. It will be a very short description because it’s Sunday. As usual, here is the program in action: It displays the quantum dot ‘orbitals’ with VTK volume rendering. Do not assign much physical reality to … Read more

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 more

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 more