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Proposing Institution

Lehrstuhl für Theoretische Chemie, TU München
Project Manager

Dr. Christoph Scheurer
Lichtenbergstr. 4
85748 Garching
Upon request by the LRZ, the SuperMUC steering comittee, and the Reviewersthis is a compound proposal which aims at reducing the administrative overheadinvolved in reviewing, granting, and accounting for this HPC project. We havechosen three projects which have been positively scientifically evaluated byfunding agencies and are currently externally funded.As a common motif, all projects rely on first--principles DFT calculations andinvolve at least one aspect, but not seldom combinations of multiple aspects,of inevitable, extensive sampling with advanced techniques, be it either forthe determination of free energies by accellerated ab-initio MD (AIMD), or forthe computation of quantum effects by path--integral MD, or, finally, forgrand canonical global optimization in internal coordinates. We hope that thischoice of methodologically related topics makes the task of reviewing thiscompound proposal somewhat easier.Since the application areas for these techniques are only loosely related andvary considerably from (I) all solid-state batteries, via (II) water-splitting(co-)catalysts, to (III) novel silicon-based nanomaterials for magneto- andopto-electronic applications, we have chosen to postpone the detailedscientific introductions to the respective subprojects in section 3``Description of the Project'', below. These introductions follow closely theoriginal scientific proposals from which the current computational proposalsare derived, even if the proposed sub--projects may not yet cover the fullscope of their related scientific projects in some cases. Furthercomputational proposals will be submitted based on our methodological progress.

Impressum, Conny Wendler