SIESTA at NNIN
SIESTA at NNIN
Siesta is an ab-initio density functional approach based on numerical truncated local orbitals and order-N algorithms. The combination of these two properties allows for this code to examine fairly large systems including nanostructures such as carbon nanotubes and silicon nanowires.
Siesta can perform total energy calculations, structural relaxations, as well as force constant calculations to determine phonon dispersions and also electronic transport calculations through its TranSiesta branch. It also has the capability to do LDA-U calculations through a code branch. The code is distributed through their own Siesta license and is freely available to academic users after registration.
- Jose A. Torres, Universidad Autonoma de Madrid (UAM), Siesta Manager
- Emilio Artacho, University of Cambridge
- Jose M. Cela, Barcelona Supercomputing Center
- Julian Gale, Curtin University of Technology
- Alberto Garcia, Institute de Ciencia de Materiales de Barcelona (ICMAB - CSIC)
- Javier Junquera, Universidad de Cantabria (UNICAN)
- Richard M. Martin, University of Illinois
- Pablo Ordejon, Centro de Investigacion en Nanociencia y Nanotecnolgia (CSIC - ICN)
- Daniel Sanchez-Portal, Unidad de Fisica de Materials (UPV - CSIC)
- Jose M. Soler, Universidad Autonoma de Madrid (UAM)
- 1st Summer School in Theoretical and Computational Chemistry of Catalonia, Barcelona, June 25-29, 2007
- Efficient density-functional calculations with atomic orbitals: a hands-on tutorial on the SIESTA code, Lyon, June 18-22, 2007
- Cambridge Workshop 2002: Linear scaling ab initio molecular modelling of environmental processes
Relevant Research Articles and Webpages:
Overviews of the Code
"The Siesta method for ab initio order-N materials simulation", J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys. Condens. Mater. 14, 2745 (2002).
"The Siesta method: developments and applicability", E. Artacho, E. Anglada, O. Dieguez, J. D. Gale, A. Garcia, J. Junquera, R. M. Martin, P. Ordejon, J. M. Pruneda, D. Sanchez-Portal, and J. M. Soler, J. Phys. Condens. Mater. 20, 064208 (2008).
First proposal of the method
"Self-consistent order-N density-functional calculations for very large systems", P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B, 53, 10441 (1996)
Description of numerical orbitals used in Siesta
"Numerical atomic orbital for linear-scaling calculations", J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho, Phys. Rev. B, 64, 235111 (2001)
Order-N methods implemented in Siesta
"Linear system-size scaling methods for electronic-structure calculations", P. Ordejon, D. A. Drabold, M. P. Grubach, and R. M. Martin, Phys. Rev. B, 51, 1456 (1995)
Derek Stewart, Ph.D.
stewart (at) cnf.cornell.edu
Cornell Nanoscale Facility