Regensburg 2013 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials

SYES 1: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials (SYES)

SYES 1.3: Invited Talk

Friday, March 15, 2013, 10:30–11:00, H1

Mapping the Electronic Structure Landscape for Materials Discovery — •Krishna Rajan — Iowa State University, Ames IA, USA

Normally, structure*property relationships are guided by defined functional relationships (e.g. electronic structure calculations to define energy landscapes associated with crystal chemistry) and many groups have developed powerful and extensive computational strategies based on electronic structure calculations to search large virtual chemical spaces to identify potentially new compounds. However, we propose a different approach to establish such a structure* property relationships where we do not assume any specific formulation linking structure with property. Rather, we take a data-driven approach where we seek to establish structure*property relationships by identifying patterns in a large and diverse array of data associated with both crystallographic and electronic structure calculations. By coupling statistical learning methods to map such high dimensional data in lower dimensions, we show how we can discover new materials chemistries with targeted properties.