Bewilligungen im Jahr 2008 - Volkswagen Stiftung

Jülich
- 129 -
Advanced computational methods for quantum physics
Bewilligung: 18.03.2011 Laufzeit: 2 Jahre
The project aims at bridging the gap that traditionally separates algorithm development
from applications in quantum physics. An improved computation of the Density Functional
Theory (DFT) would allow to simulate larger and more complex materials and
biocompounds. To this end, a new computational concept to solve for the sequence of
generalized eigenproblems at the core of DFT methods is investigated. A second focus
lies on the creation of a method for reverse simulations that will eventually allow the
improvement of the current DFT mathematical modeling. The idea is to exploit patterns
arising from the analysis of physical simulations to infer the shortcomings of the DFT
function basis set and to eventually propose tailored improvements. A redesign of the
DFT self-consistent numerical cycle is needed in order to take advantage of repetitive
patterns in the eigenpencil (Hamiltonian and Overlap) matrix structure and eigenvectors
evolution. High-performance libraries for standard and generalized eigenproblems will be
established that exploit current and future parallel architectures. The resulting selfconsistent
routines are tailored for new multi-core processors.
Forschungszentrum Jülich GmbH
Institute for Advanced Simulation (IAS)
Jülich Supercomputing Center (JSC)
Edoardo Di Napoli, Ph.D.
Wilhelm-Johnen-Straße
52428 Jülich
____________