Scientific software is commonly highly complex and it requires a lot of time, effort and dedication to perform successful research with such tools. People that are interested in such research, but no experts in the field will normally hesitate from using complex tools.
Using the Python programming language, we have now developed a first graphical user interface (GUI) for simple quantum mechanical particle-in-a-box calculations, that allows the usage of the modern electronic structure simulation package S/PHI/nX with a very simple and intuitive surface.
The object to be studied here is a InGaN-disc in a GaN nanowire, and the structural properties (In-content, disc thickness and wire diameter) can be modified via sliders. The calculation is based on a simple effective mass model and takes less than a minute to finish on a normal PC or Laptop. Apart from the log-file that shows the progress of the calculation in real-time, energies and charge densities of the first four electron states in the nanowire are shown in a 3d-picture that was made using OpenDX. Additionally, the energies are translated into a simple discrete emission spectrum that is also shown to link quantum physics to real life experiences.
See you at “Lange Nacht der Wissenschaften” in Berlin, June 8th, 2013.
Jordi Kling and Oliver Marquardt