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

Preprint

12 April 1999

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9904159

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.

Keywords

AB INITIO CALCULATIONS
MOLECULAR DYNAMICS
CARBON NANOTUBES
COMPLEX SYSTEMS
NANOSTRUCTURES
LINEAR SCALING
SCALING AB
SILICON
GOLD

All Related Versions

Version 1, 1999-04-12, ArXiv
Published version: Physica Status Solidi (b), 215 (1), 809.