Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 57: Focused Session: Frontiers of Electronic Structure Theory 6 (jointly with HL and O)

TT 57.1: Topical Talk

Donnerstag, 14. März 2013, 10:30–11:00, H36

Atomic-scale design of energy materials — •Karsten W. Jacobsen — CAMD, DTU Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

The design of new materials for more efficient production and use of sustainable and clean energy is of utmost importance for the standard of living all over the World the coming years. In the talk I shall describe some computational efforts to design new materials related to solar energy in particular to the conversion of light into hydrogen fuel through water splitting. We have employed computational screening to search for stable semiconductor materials with an appropriate bandgap, band edge alignment, and with sufficient stability to be relevant for light-induced water splitting. In particular we have focused on materials in the cubic perovskite structure but also more generally materials in the ICSD database. The screening of bandgaps is performed using the so-called GLLB-functional which is shown to give reasonable estimates of light absorption for a number of different systems. The stability of the materials towards dissolution in water is investigated through the construction of Pourbaix diagrams combining DFT calculations and experimental information about solution energies.

The talk will also cover some recent efforts in using machine-learning techniques to develop new electronic density functionals. The functional construction uses Tikhonov regularization to obtain smooth functionals and employs bootstrapping to avoid overfitting. The new functionals are named Bayesian Error Estimation Functionals (BEEF) because they automatically offer error estimation on calculated results.