Detailed description of the method and code

• The Siesta method for ab initio order-N materials simulation
  José M. Soler, Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Pablo Ordejón and Daniel Sánchez-Portal
  J. Phys.: Condens. Matter 14, 2745-2779 (2002)
  arXiv:cond-mat/0111138, 8 Nov 2001.

Updates with extra capabilities of the code

• Siesta: Recent developments and applications
  A. Garcia, N. Papior, et al,
  J. Chem. Phys. 152, 204108 (2020) (open-access postprint here).
• An efficient implementation of a QM-MM method in SIESTA
  Carlos F. Sanz-Navarro, Rogeli Grima, Alberto Garcia, Edgar A. Bea, Alejandro Soba, Jose M. Cela and Pablo Ordejon,
  Theoretical Chemistry Accounts 128, 825-833 (2011).
• The Siesta method; developments and applicability
  E. Artacho, E. Anglada, O. Dieguez, J. D. Gale, A. García, J. Junquera, R. M. Martin, P. Ordejón, J. M. Pruneda, D. Sánchez-Portal and J. M. Soler,
  J. Phys.: Condens. Matter 20, 064208 (2008).

Description of the order-N methods used

• Unconstrained minimization approach for electronic computations that scales linearly with system size
  P. Ordejón, D. A. Drabold, M. P. Grumbach and R. M. Martin
  Phys. Rev. B 48, 14646 (1993), and references therein.
• Linear system-size scaling methods for electronic-structure calculations
  P. Ordejón, D. A. Drabold, M. P. Grumbach and R. M. Martin
  Phys. Rev. B 51, 1456 (1995), and references therein.

Numerical atomic orbitals used in the code

• Linear-scaling ab-initio calculations for large and complex systems
  (with a brief review of applications)
  E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García and J. M. Soler
  Phys. Stat. Sol. (b) 215, 809 (1999).
• Numerical atomic orbitals for linear-scaling calculations
  J. Junquera, Ó. Paz, D. Sánchez-Portal and E. Artacho
  Phys. Rev. B 64, 235111 (2001).
  arXiv:cond-mat/0104170, 10 Apr 2001.
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations
  E. Anglada, J. M. Soler, J. Junquera and E. Artacho
  Phys. Rev. B 66, 205101 (2002).
  arXiv:cond-mat/0207548, 23 Jul 2002.
• Optimal strictly localized basis sets for noble metal surfaces
  Sandra Garcia-Gil, Alberto Garcia, Nicolas Lorente, and Pablo Ordejon
  Phys. Rev. B 79, 075441 (2009).
  

Previous simplified description of the code

• Density-functional method for very large systems with LCAO basis sets
  Preprint version: PDF Postscript
  D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler
  Int. J. Quantum Chem., 65, 453 (1997).

First proposal of the method

• Self-consistent order-N density-functional calculations for very large systems
  P. Ordejón, E. Artacho and J. M. Soler
  Phys. Rev. B 53, 10441, (1996).