Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …

We discuss a method for determining the optimally localized set of generalized Wannier
functions associated with a set of Bloch bands in a crystalline solid. By “generalized Wannier …

We present a method to perform fully self-consistent density-functional calculations that
scales linearly with the system size and which is well suited for very large systems. It uses …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

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 …

The tight-binding method of modelling materials lies between the very accurate, very
expensive, ab initio methods and the fast but limited empirical methods. When compared …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

The present status of development of the density-functional-based tight-binding (DFTB)
method is reviewed. As a two-centre approach to density-functional theory (DFT), it …