SIESTA (computer program)

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"SIESTA" redirects here. 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.

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.

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