Linear-scaling ab-initio calculations for large and complex systems
Emilio Artacho, Daniel Sanchez-Portal, Pablo Ordejon, Alberto Garcia, Jose M. Soler
Abstract
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of the method to different systems are reviewed, including carbon nanotubes, gold nanostructures, adsorbates on silicon surfaces, and nucleic acids. Also, progress in atomic-orbital bases adapted to linear-scaling methodology is presented.
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