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

1999/04/12 by Emilio Artacho, Daniel Sanchez-Portal, Pablo Ordejon +2 · 2 citations
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1002/(sici)1521-3951(199909)215:1<809::aid-pssb809>3.0.co;2-0

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

arxiv created 1999/04/12 · arxiv updated 2015/06/25

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.

Cited by

• Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons
• Harnessing Machine Learning for Quantum-Accurate Predictions of Non-Equilibrium Behavior in 2D Materials