SIESTA (computer program)

For other uses, see Siesta (disambiguation)

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and a software implementation for performing electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

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It uses a density functional theory code that predicts the physical properties of a collection of atoms.

Properties that can be predicted using the code include Kohn-Sham band-structures, electron density, and Mulliken populations.

References

• Soler, José M.; et al. (2002). "The SIESTA method for ab initio order-N materials simulation". Journal of Physics: Condensed Matter 14: 2745-2779. Retrieved on 2006-08-23.