Links to software for materials simulations

Electronic structure codes

• atompaw and pwpaw codes (WFU)
• Socorro code (Sandia National Laboratory, Vanderbilt University, and WFU)
• abinit code (European consortium based at UCL in Belgium
• PAW-XML (CAMP (Center for atomic-scale materials physics) in Denmark; project to standardize PAW function files.)
• Web page for Peter Blöchl who developed the PAW formalism.
• Vanderbilt Ultra-Soft Pseudopotential Site from David Vanderbilt at Rutgers University
• PWscf package Plane-Wave Self-Consistent Field codes developed at Scuola Internazionale Superiore di Studi Avanzati and DEMOCRITOS National Simulation Center, Trieste
• Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms)
• WIEN2K (LAPW code) (LAPW code) (TU Vienna)
• XCrySDen graphical display written by Anton Kokalj (Ljubljana, SLOVENIA)
• Atomic electronic structure database from NIST