The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

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 …

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 …

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 …

A density functional theory-based algorithm for periodic and non-periodic ab initio
calculations is presented. This scheme uses pseudopotentials in order to integrate out the …

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

This book is an introduction to the quantum theory of materials and first-principles
computational materials modelling. It explains how to use density functional theory as a …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …