OpenMX is software that will perform density functional theory (DFT) calculations for your class project.

You can run OpenMX using computers in the room 412 Weniger. You can access these computers directly (by sitting at a terminal in 412 Weniger) or remotely from you own computer. Mitchell Senger has written step-by-step tutorial to get you started. After completing Mitchell's tutorial, you will have produced your first band structure calculation.

For calculations for your own material, you will need the position of the atoms in your material. The Crystallography Open Database is one good place to look for crystallography information files (.cif files). A great way to visualize the information in a .cif file is to drag the .cif file into the browser-based OpenMX Viewer. Chrome is the recommended browser for OpenMX Viewer.

For you own calculations, you will need to choose an appropriate path through k-space. This Brillouin zone database is a useful resource. The wikipedia article about Brillouin zones is also helpful for visualizing your path.

Additional information and tutorials can be found on the OpenMX website