Linear-scaling ab-initio calculations for large and complex systems
材料科学
2015-06-25 v1
摘要
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.
引用
@article{arxiv.cond-mat/9904159,
title = {Linear-scaling ab-initio calculations for large and complex systems},
author = {Emilio Artacho and Daniel Sanchez-Portal and Pablo Ordejon and Alberto Garcia and Jose M. Soler},
journal= {arXiv preprint arXiv:cond-mat/9904159},
year = {2015}
}
备注
5 pages + 4 figures, submitted to Proc. Int. Conf. Solid State Spectroscopy (Sept 1999)