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Answering Dirac's Challenge: Practical Quantum Mechanics for Materials

Friday, October 12, 1PM – 2PM
ACE 6.304

James Chelikowsky

After the invention of quantum mechanics some 80 years ago, P. A. M. Dirac made the following observation:

The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems…"

The creation of "approximate practical methods" in response to Dirac's challenge has included the one electron picture, density functional theory and the pseudopotential concept. The combination of such methods in conjunction with contemporary computational platforms and new algorithms offer the possibility of predicting properties of materials solely on the basis of the atomic species present. I will give an overview of progress in this field with an emphasis on materials at the nanoscale.

BIO: Dr. James Chelikowsky is the W.A. "Tex" Moncrief, Jr. Chair of Computational Materials and a professor in the departments of Physics, Chemical Engineering, and Chemistry and Biochemistry. He has recently received a $6.2 million grant over a five-year period to develop scalable open-source software to design and discover materials for low-cost energy applications. Potential uses include economical battery materials to capture solar energy and materials that convert water to hydrogen using sunlight.

The U.S. Department of Energy awarded the five-year grant to Chelikowsky, who will lead a multi-institutional team of faculty members and researchers from the University of Texas, the University of Minnesota, Lawrence Berkeley National Laboratory and the University of California, Berkeley.

Hosted by Jesse Chan, James Martin