Perspectives on Computational Quantum Chemistry

By Martin P. Head-Gordon

University of California - Berkeley

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This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.


Martin Head-Gordon Martin Head-Gordon is a professor of chemistry at the University of California, Berkeley, and Lawrence Berkeley National Laboratory working in the area of computational quantum chemistry. He is a member of The International Academy of Quantum Molecular Science.

A native of Australia, Head-Gordon received his Ph.D. from Carnegie Mellon working under the supervision of John Pople developing a number of useful techniques including the Head-Gordon-Pople scheme for the evaluation of integrals, and the orbital rotation picture of orbital optimization.

Today at Berkeley Martin supervises a group interested in pairing methods, local correlation methods, dual-basis methods, scaled MP2 methods, new efficient algorithms, and very recently corrections to the Kohn-Sham density functional framework. Broadly speaking wavefunction based methods are the focus of the research. Martin is also one of the founders of Q-Chem Inc.

He is currently teaching Chemistry 120A with Prof. William Lester at UC Berkeley. His combination of an Anglo-Australian accent, eccentric style, immaculate handwriting and energy make lectures absorbing. In terms of homework, he prefers to assign his own problems as opposed to following the Book, McQuarrie and Simon closely. He is extremely knowledgeable in mathematics and physics.

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  • Martin P. Head-Gordon (2007), "Perspectives on Computational Quantum Chemistry,"

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