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 (2011), "SIESTA," https://nanohub.org/resources/siesta. (DOI: 10.4231/D3N87300P).

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1. band structure
2. density functional theory
3. density of states
4. electronic structure
5. NCN@Berkeley Supported
6. NCN Supported