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 …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

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

One of the most important steps in a Kohn-Sham (KS) type density functional theory
calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is …

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 …

We present a density-functional-based scheme for determining the necessary parameters of
common nonorthogonal tight-binding (TB) models within the framework of the linear …

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 widely applicable “nearsightedness” principle is first discussed as the physical basis for
the existence of computational methods scaling linearly with the number of atoms. This …

We show that the computational complexity associated with the density-functional-based
determination of infrared intensities and nonresonant Raman scattering activities is the …