SIESTA (Spanish Initiative for Electronic Structure Simulations with Thousands of Atoms) is a fast electronic structure program that uses a local basis set. It can produce band structures and minimum energy geometries, and can perform first-principles molecular dynamics calculations. This tool allows general-purpose computations to be done on nanoHUB's servers.
Researchers should cite this work as follows:
Lucas Wagner; Jeffrey C Grossman; Joe Ringgenberg; Daniel Richards; Alexander S McLeod; Eric Isaacs; Jeffrey B. Neaton (2015), "SIESTA," https://nanohub.org/resources/siesta. (DOI: 10.4231/D3GT5FG7P).