SIESTA

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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Archive Version 2.0.3
Published on 07 Apr 2016 All versions

doi:10.4231/D3K35MF6H 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/

Cite this work

Researchers should cite this work as follows:

  • Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, Daniel Richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton (2021), "SIESTA," https://nanohub.org/resources/siesta. (DOI: 10.4231/D3K35MF6H).

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Tags

  1. band structure
  2. computational materials science
  3. density functional theory (DFT)
  4. density of states
  5. electronic structure
  6. materials science
  7. NCN@Berkeley Supported
  8. NCN Group - Materials Science
  9. SIESTA