Complex materials, such as transition metals and their oxides, show emergent properties like magnetism or superconductivity that can be of high relevance in devices used for energy and/or information technology. In all but a few exceptional cases, the development of these materials resulted from serendipitous discoveries and is thus hard to predict or plan. Recent progress in ab initio quantum simulations methods provides hope that some day, even complex electronic materials can be designed with help of simulations. In this presentation we will review the progress that has been achieved over the past decade in development of simulations methods and tools for strongly correlated electron systems. We will see how these developments touch all areas of supercomputing, starting with improvements in computational physics methods, optimized linear algebra, and improvements to computer architecture. The resulting peta-scale simulations allow us to study problems, such as high-temperature superconductivity, with numerical reliability that was unimaginable just a decade ago.

Extreme-scale quantum many-body simulations of complex materials

248th National Meeting (2014)

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