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 more Empirical Pseudopotential

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 DFT for a Quantum Dot

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 Density Functional Theory


Solving Poisson Equation

Introduction When I started this blog I already expected to have projects that use the Fast Fourier Transform. I actually wrote down several topic ideas for the blog, both solving the Poisson equation and the subject this post will lead to were there, too. I already mentioned in the Relaxation Method post that one can … Read more Solving Poisson Equation

Nuclear Magnetic Resonance and Fourier Transform

Introduction I needed to use Fast Fourier Transform for a project that I’ll implement (hopefully) for this blog. Something quite different from the theme of this post, but I won’t reveal it. Depending on my free time and mood, I might have it working in a week or I might even drop it. I do … Read more Nuclear Magnetic Resonance and Fourier Transform