SIESTA (computer program)

"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.

See also

• Quantum chemistry computer programs

References

• J. Izquierdo et al. "Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems" Phys. Rev. B 61 (2000) 13639
• R. Robles et al. "All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA" Phys. Rev. B 63 (2001) 172406
• Soler, José M. et al (2002). "The SIESTA method for ab initio order-N materials simulation" (abstract). Journal of Physics: Condensed Matter 14 (11): 2745–2779. arXiv:cond-mat/0104182. Bibcode 2002JPCM...14.2745S. doi:10.1088/0953-8984/14/11/302. http://www.iop.org/EJ/abstract/0953-8984/14/11/302/. 

External links

• SIESTA website
• SIESTA tutorial - an introduction to SIESTA, addressing the tasks for which SIESTA is better suited than other ab initio codes.