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.
Applications
SIESTA has been applied to study the structure, dynamics and electronic properties of large biomolecules and bimolecular assemblies.
References
SIESTA (computer program) Wikipedia(Text) CC BY-SA