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

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

1999-04-12

arxiv.org/abs/cond-mat/9904159v1

Physics

Condensed Matter

Materials Science

5 pages + 4 figures, submitted to Proc. Int. Conf. Solid State Spectroscopy (Sept 1999)

Scientific paper

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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