Related Electronic Structure Programs

Our group at Los Alamos National Laboratory is actively developing 3 independent electronic structure projects. You can find out more about the other 2 from their respective webpages:

• RSPt is an Open Source project and a code for band structure calculations. RSPt (Relativistic Spin Polarised (test)) is very robust and flexible and can be used to calculate the band structure and total energy for all elements, and combinations thereof, over a wide range of volumes and structures. The Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method allows for very small basis sets and fast calculations. Compared to LMTO-ASA there are no restrictions on the symmetry of the potential in FP-LMTO. RSPt allows for multiple energy sets (i.e. valence and semi-core states) with the same angular quantum numbers but different main quantum number.
• LATTE (Los Alamos Transferable Tight-binding for Energetics) enables quantum-based molecular dynamics simulations on many-core architectures of materials with mixed covalent and ionic bonding.