SIESTA
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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)