Towards very large scale DFT electronic structure calculations

Abstract

DFT electronic structure calculations have proven their usefulness for a wide range of systems. However, the computational demands prohibit their application to systems containing more than a few hundred of atoms. Since many systems of practical interest, e.g. biomolecules and nanostructures, exceed by far the hundred atom regime, it is crucial to develop new algorithms which reduce the computational cost. In this context, the following methods are presented: Grid-free DFT implementation of local and gradient-corrected XC functionals, electrostatic decoupling of periodic systems, general and efficient algorithms for obtaining maximally-localized Wannier functions and polarized atomic orbitals for linear scaling methods. Die vorliegende Dissertation stellt eine Reihe von neuen Algorithmen zur DFT Ab-initio Simulation großer Systeme vor. Folgende Methoden werden behandelt: Analytische Berechnung des DFT Austausch-Korrelations-Anteils, DFT Simulation isolierter Systeme mit ebenen Wellen, Berechnung von Wannier-Funktionen und linear-skalierende DFT Methoden.