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

TL;DR

This paper reviews the SIESTA project, highlighting linear-scaling density-functional methods enabling efficient electronic-structure calculations and molecular dynamics for large, complex systems like nanotubes, nanostructures, and biomolecules.

Contribution

It presents advancements in linear-scaling density-functional theory, applications to diverse large systems, and progress in atomic-orbital basis sets tailored for this methodology.

Findings

Successful application to carbon nanotubes and gold nanostructures

Effective modeling of adsorbates on silicon surfaces

Progress in atomic-orbital basis sets for linear-scaling methods

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.