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SIESTA
Use SIESTA to perform electronic structure calculations
Version 2.0.1 - published on 01 Feb 2011
doi:10.4231/D3N87300P cite this
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Abstract
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.
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SIESTA: http://www.icmab.es/siesta/
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