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ACS Award In Theoretical Chemistry

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by Elizabeth K. Wilson
January 17, 2011 | A version of this story appeared in Volume 89, Issue 3

Credit: John Holman
Credit: John Holman

In the 1970s and ’80s, Cambridge University chemistry professor Nicholas C. Handy was already making significant contributions to theoretical chemistry. One example was his development of methods for calculating the vibrational energy levels of molecules.

But in 1991, pioneering theoretical chemist Sir John A. Pople, who would in 1998 win the Nobel Prize in Chemistry, visited Cambridge and helped persuade Handy that density functional theory was the wave of the future.

Thereafter, Handy devoted much of his career to developing methods for this theoretical strategy for describing the electronic structure of materials, which until then had largely been the purview of physicists. Unlike the prohibitively time-consuming and expensive method of solving the Schrödinger equation for a multielectron system, density functional theory, or DFT, approximates the electrons as a cloud of charge density, rather than as individual entities, thereby allowing computers to swiftly calculate electronic structures of large molecules.

“DFT has now become a standard for chemists, in large part because of Nick’s work in the field,” notes Henry F. Schaefer III, director of the Center for Computational Quantum Chemistry at the University of Georgia, Athens.

“He has been the most prominent theoretical chemist in the U.K. over the last several decades,” adds William H. Miller, chemistry professor at the University of California, Berkeley.

Handy and his colleagues made inroads on one of the thorniest problems for DFT, that of “exchange correlation,” a mathematical term that describes electrons’ tendency to repulse each other. His work in tailoring the method for the particular needs of chemists helped improve its accuracy and make it readily usable.

Handy was born in 1941 and received a bachelor’s degree in mathematics from St. Catharine’s College, one of the colleges at Cambridge, in 1964. He received a Ph.D. in theoretical chemistry in 1967 from Cambridge, working with the eminent theoretical chemist S. Francis Boys. He worked his way up the academic ladder at Cambridge, becoming a full professor of quantum chemistry in 1991. He retired in 2004 and is now a professor emeritus of quantum chemistry at Cambridge.

He has edited the journal Molecular Physics since 1995 and has been on the editorial board of Chemical Physics Letters since 1981. He was on the editorial board of the Journal of Chemical Physics from 1989 to 1991.

During his career, Handy has received many awards, including the Schroedinger Medal in 1997 and the Leverhulme Medal of the Royal Society in 2002. He is a fellow of the Royal Society, a member of the International Academy of Quantum Molecular Science, and a fellow of the World Association of Theoretical & Computational Chemists.

In 2004, Cambridge hosted the international conference “Molecular Quantum Mechanics: The No Nonsense Path to Progress” in Handy’s honor.

Handy will present the award address before the Division of Physical Chemistry.



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