Chemistry Seminar on 'Recent Developments in Density Functional Theory' Today

University of California, Berkeley

Martin Head-Gordon

The Department of Chemistry and Biochemistry's Pulay Lecture Series will host a seminar given by Martin Head-Gordon of the University of California, Berkeley. The title of the seminar is "Recent developments in density functional theory: From new functionals to the nature of the chemical bond."

The seminar will take place at 3:30 p.m. Monday, Feb. 24 in the Chemistry Building in room 144. There will be a reception after the talk in room 105. The talk is free and open to the public.

Head-Gordon is the Kenneth S. Pitzer Distinguished Professor of Chemistry at the University of California, Berkeley, and director of its Pitzer Center for Theoretical Chemistry. He is also a senior faculty scientist in the Chemical Sciences Division of Lawrence Berkeley National Laboratory. His research area is computational and theoretical chemistry. He has co-authored over 500 publications and is a member of the U.S. National Academy of Science, a Fellow of the Royal Society, and has been elected to the American Academy of Arts and Science, and the International Academy of Quantum Molecular Science.

Head-Gordon will speak about density functional theory (DFT), which is the most widely used electronic structure theory, with broad applications in chemistry, materials science, condensed matter physics, and elsewhere.

Crucial to its future is the problem of designing functionals with improved predictive power. Head-Gordon plans to describe a new approach to functional design, "survival of the most transferable," and show how the resulting functionals offer greatly improved accuracy relative to existing functionals of a given class.

As a counterpoint to this vital numerical development, he will also describe a new energy decomposition analysis (EDA) approach to obtaining physical insight into DFT calculations of chemical bonds and non-bonded molecular interactions.

During his talk, he will present several examples, such as the triplex between vinyl alcohol radical cation, formaldehyde and water, which is a rearranged form of the glycerol radical cation. He will also use the EDA to explore the origin of the chemical bond, a question that is still controversial.