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Topic Title: Siesta
Topic Summary: Spanish Initiative for Electronic Simulations with Thousands of Atoms, ab initio MD (free for non-profits)
Created On: 2/7/2007 5:59 PM

 2/7/2007 5:59 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. Siesta uses the standard Kohn-Sham self consistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations and norm-conserving pseudopotentials in its fully nonlocal (Kleinman-Bylander) form.

Citation: "The Siesta Project," Spanish Initiative for Electronic Simulations with Thousands of Atoms (Siesta). Last modified April 20, 2006.

Launch Site
Access On-line Manual.

Sample publications:
• "Phonon transmission through defects in carbon nanotubes from first principles," N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, Physical Review B, 77, 033418 (2008).
• "Magnetism induced by single carbon vacancies in a three-dimensional graphitic network," R. Faccio, H. Pardo, P. A. Denis, R. Yoshikawa Oeiras, F. M. Ara?jo-Moreira, M. Ver?ssimo-Alves, and A. W. Mombr?,
Phys. Rev. B, 77, 035416 (2008).
• "A comparative ab initio study of the ferroelectric behaviour in KNO3 and CaCO3," M.K. Aydinol, J.V. Mantese and S.P. Alpay, J. Phys: Condens. Matter, 19, 496210 (2007).

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