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By Lucas Wagner1, Jeffrey C Grossman2, Joe Ringgenberg3, Daniel Richards3, Alexander S McLeod4, Eric Isaacs5, Jeffrey B. Neaton5

1. Massachusetts Institute of Technology (MIT) 2. Massachusetts Institute of Technology 3. University of California, Berkeley 4. University of California - Berkeley 5. Lawrence Berkeley National Laboratory

Use SIESTA to perform electronic structure calculations

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Version 2.0.2 - published on 16 Mar 2015

doi:10.4231/D3GT5FG7P cite this

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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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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," (DOI: 10.4231/D3GT5FG7P).

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