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.
Applications
SIESTA has been applied to study the structure, dynamics and electronic properties of large biomolecules and bimolecular assemblies.[1][2][3]
See also
References
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- ↑ Mashaghi A et al. Hydration strongly affects the molecular and electronic structure of membrane phospholipids J. Chem. Phys. 136, 114709 (2012) [1]
- ↑ 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]
- ↑ Mashaghi A et al. Enhanced Autoionization of Water at Phospholipid Interfaces. J. Phys. Chem. C, 2013, 117 (1), pp 510–514 [3]
External links
- SIESTA website
- SIESTA tutorial - an introduction to SIESTA, addressing the tasks for which SIESTA is better suited than other ab initio codes.
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