Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 41: Focussed Session: Frontiers of Electronic Structure Theory IV (jointly with HL and TT)

O 41.1: Topical Talk

Wednesday, March 13, 2013, 10:30–11:00, H36

Challenges in data-intensive computational materials design: methodology and infrastructure. — •Boris Kozinsky — Robert Bosch Research and Technology Center, Cambidge, MA, USA

First-principles high-throughput screening of novel materials requires simultaneously inexpensive and accurate predictive computations of key properties. The first and most difficult challenge is the selection of the appropriate descriptors that are relevant to the material performance, and formulating the computational strategy. We will present examples of the computational design process in the fields of materials screening in batteries, catalysis and ferroelectrics. In each case, the critical issue is the selection of practical methods and validation using available data and higher-level models.

The second challenge is the need to establish a materials* informatics infrastructure able to automatically prepare and execute calculations on large classes of materials, to monitor calculations, and to store, retrieve and analyze complex data. We accomplish this by integrating storage databases with grid-enabled computational workflow into a powerful flexible environment adaptable to diverse purposes. We will discuss the requirements and possible use cases of such infrastructure elements. Together with collaborators, we are developing and making available this open-source software platform named AIDA (*Automated Infrastructure and Database for Atomistic design*) to make computational design efforts faster, easier, and fully integrated with automatic data collection and community sharing.