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Materials Theory Award

• 2012 MRS Fall Meeting & Exhibit

• November 25-30, 2012
• Boston, Massachusetts
• Meeting Chairs: Chennupati Jagadish, Thomas Lippert, Amit Misra, Eric Stach, Ting Xu

John P. Perdew, Tulane University (copyright 2012 PBurch/Tulane)

Monday, November 26
12:15 pm - 1:00 pm
Sheraton Boston Hotel, 2^nd Floor, Grand Ballroom 

John P. Perdew, Tulane University (view biography)

Talk Presentation: Climbing the Ladder of Density Functional Approximations (view abstract)

Awarded “for his pioneering contributions to the fundamental development and nonempirical approximations in density functional theory” 

This event was recorded and is available for viewing at MRS OnDemand.

About the Materials Theory Award

The Materials Theory Award, endowed by Toh-Ming Lu and Gwo-Ching Wang, recognizes exceptional advances made by materials theory to the fundamental understanding of the structure and behavior of materials.

John Perdew Biography

John P. Perdew is a professor of Physics at Tulane University. His research in the density functional theory of electronic structure has helped to establish this theory as the most widely used method to predict the properties of atoms, molecules and solids from the principles of quantum mechanics. He has published 260 research articles and presented 115 invited talks at conferences. His work has been cited more than 87,000 times. He is an elected Fellow of the American Physical Society and an elected member of the International Academy of Quantum Molecular Science and the National Academy of Sciences. The Perdew special issue of the Journal of Chemical Theory and Computation appeared in April 2009. Born in 1943 in western Maryland, Perdew received a BS in Physics and Mathematics from Gettysburg College in 1965, and a PhD in Physics from Cornell University in 1971. After postdoctoral work at the University of Toronto and Rutgers University, he joined the Department of Physics at Tulane University in 1977, and was promoted to full professor in 1982. At Tulane, he served two terms as Chair of Physics, and has supervised the research of 15 doctoral students, 12 postdoctoral research associates and 2 research assistant professors. His research has been supported by the National Science Foundation since 1978.

Climbing the Ladder of Density Functional Approximations

Kohn–Sham density functional theory is the most widely used method of electronic-structure calculation in materials physics and chemistry because it reduces the many-electron ground-state problem to a computationally tractable self-consistent one-electron problem. Exact in principle, it requires in practice an approximation to the density functional for the exchange-correlation energy. Common approximations fall on one of the rungs of a ladder, with higher rungs being more complicated to construct and use but potentially more accurate: (1) the local spin density approximation, in which the exchange-correlation density at a position is determined by the electron spin densities there; (2) the generalized gradient approximation (GGA), which adds the gradients of the spin densities as another ingredient; (3) the meta-GGA, which further adds the positive orbital kinetic energy densities; (4) the hybrid functional, which adds an exact-exchange ingredient; and (5) the generalized random phase approximation, which adds the unoccupied Kohn–Sham orbitals. The semilocal rungs (1)–(3) are important because (a) they are computationally efficient, (b) they can be constructed nonempirically, (c) they can serve as input to fourth-rung functionals and (d) the meta-GGA by itself can be accurate for equilibrium properties. Recent and continuing improvements to the meta-GGA will be described. (NSF-DMR support)