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arXiv · cond-mat/9904159

Linear-scaling ab-initio calculations for large and complex systems

Emilio Artacho·Daniel Sanchez-Portal·Pablo Ordejon·Alberto Garcia·Jose M. Soler
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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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Emilio Artacho, Daniel Sanchez-Portal, Pablo Ordejon, Alberto Garcia, Jose M. Soler. 1999-04-12. Linear-scaling ab-initio calculations for large and complex systems. https://doi.org/10.1002/(sici)1521-3951(199909)215%3A1%3C809%3A%3Aaid-pssb809%3E3.0.co%3B2-0

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