Colloquium: Dr. Paul Kent, Oak Ridge Nat. Laboratory

Supermaterials from supercomputers

ABSTRACT:

The combination of advances in fundamental theory and growth in computing power now enable the routine prediction and understanding of many materials properties with limited input from experiment. Applications range from technologies such as rechargeable lithium ion batteries through to predictions of novel superconductors. In this talk I will describe the fundamental theories that are responsible for these developments, and some of the key challenges remain in terms of accuracy and applicability, and in the reliability and confidence in the predictions. Further advances will require new approaches that directly solve the Schrodinger equation and avoid the uncertainties of today’s methods. I will give several examples of recent progress in this area, and also briefly discuss the promise of quantum computing as a potential solution.

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