Projektnummer

0055262

Zusammenfassung

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 pattern...