SIESTA (computer program)

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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.


SIESTA has been applied to study the structure, dynamics and electronic properties of large biomolecules and bimolecular assemblies.[1][2][3]

See also[edit]


  1. ^ Mashaghi A et al. Hydration strongly affects the molecular and electronic structure of membrane phospholipids J. Chem. Phys. 136, 114709 (2012) [1]
  2. ^ Mashaghi A et al. Interfacial Water Facilitates Energy Transfer by Inducing Extended Vibrations in Membrane Lipids, J. Phys. Chem. B, 2012, 116 (22), pp 6455–6460 [2]
  3. ^ Mashaghi A et al. Enhanced Autoionization of Water at Phospholipid Interfaces. J. Phys. Chem. C, 2013, 117 (1), pp 510–514 [3]

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