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'''SIESTA''' ('''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms) <ref>[http://dx.doi.org/10.1088/0953-8984/14/11/302 José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón and Daniel Sánchez-Portal "The SIESTA method for ab initio order-N materials simulation", Journal of Physics: Condensed Matter '''14''' pp. 2745-2779 (2002)]</ref> is both a method and its computer program implementation, to perform electronic structure calculations and [[ab initio molecular dynamics]] simulations of molecules and solids. | |||
==References== | ==References== | ||
<references/> | |||
;Related reading | |||
*[http://dx.doi.org/10.1103/PhysRevB.48.14646 Pablo Ordejón, David A. Drabold, Matthew P. Grumbach and Richard M. Martin "Unconstrained minimization approach for electronic computations that scales linearly with system size", Physical Review B '''48''' pp. 14646-14649 (1993)] | |||
*[http://dx.doi.org/10.1103/PhysRevB.51.1456 Pablo Ordejón, David A. Drabold, Richard M. Martin and Matthew P. Grumbach "Linear system-size scaling methods for electronic-structure calculations", Physics Review B '''51''' pp. 1456-1476 (1995)] | |||
*[http://dx.doi.org/10.1103/PhysRevB.53.R10441 Pablo Ordejón, Emilio Artacho and José M. Soler "Self-consistent order-N density-functional calculations for very large systems", Physical Review B '''53''' pp. R10441–R10444 (1996)] | |||
*[http://www3.interscience.wiley.com/cgi-bin/abstract/42834/START Daniel Sánchez-Portal, Pablo Ordejón, Emilio Artacho, and José M. Soler "Density-functional method for very large systems with LCAO basis sets", International Journal of Quantum Chemistry '''65''' pp. 453-461 (1997)] | |||
*[http://www3.interscience.wiley.com/cgi-bin/abstract/63501363/START E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J. M. Soler "Linear-Scaling ab-initio Calculations for Large and Complex Systems", physica status solidi (b) '''215''' pp. 809-817 (1999)] | |||
*[http://dx.doi.org/10.1103/PhysRevB.64.235111 Javier Junquera, Óscar Paz, Daniel Sánchez-Portal, and Emilio Artacho "Numerical atomic orbitals for linear-scaling calculations", Physical Review B '''64''' 235111 (2001)] | |||
*[http://dx.doi.org/10.1103/PhysRevB.66.205101 Eduardo Anglada, José M. Soler, Javier Junquera, and Emilio Artacho "Systematic generation of finite-range atomic basis sets for linear-scaling calculations", Physical Review B '''66''' 205101 (2002)] | |||
==External links== | |||
*[http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ SIESTA home page] | |||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] | ||
Revision as of 13:24, 30 May 2011
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) [1] is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
References
- Related reading
- Pablo Ordejón, David A. Drabold, Matthew P. Grumbach and Richard M. Martin "Unconstrained minimization approach for electronic computations that scales linearly with system size", Physical Review B 48 pp. 14646-14649 (1993)
- Pablo Ordejón, David A. Drabold, Richard M. Martin and Matthew P. Grumbach "Linear system-size scaling methods for electronic-structure calculations", Physics Review B 51 pp. 1456-1476 (1995)
- Pablo Ordejón, Emilio Artacho and José M. Soler "Self-consistent order-N density-functional calculations for very large systems", Physical Review B 53 pp. R10441–R10444 (1996)
- Daniel Sánchez-Portal, Pablo Ordejón, Emilio Artacho, and José M. Soler "Density-functional method for very large systems with LCAO basis sets", International Journal of Quantum Chemistry 65 pp. 453-461 (1997)
- E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J. M. Soler "Linear-Scaling ab-initio Calculations for Large and Complex Systems", physica status solidi (b) 215 pp. 809-817 (1999)
- Javier Junquera, Óscar Paz, Daniel Sánchez-Portal, and Emilio Artacho "Numerical atomic orbitals for linear-scaling calculations", Physical Review B 64 235111 (2001)
- Eduardo Anglada, José M. Soler, Javier Junquera, and Emilio Artacho "Systematic generation of finite-range atomic basis sets for linear-scaling calculations", Physical Review B 66 205101 (2002)