SIESTA: A Linear-Scaling Method for Density Functional Calculations

Abstract

The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic structure of nature. This popularity has arisen largely from its ability to provide a reasonable quality description of properties at a relative modest computational cost in comparison to traditional wavefunction theory based approaches. Whilst density functional theory in its purest sense is an exact theory.