Rice chemist Gustavo Scuseria’s groundbreaking contributions to the fundamental understanding of materials structure and behavior have been recognized with the 2024 Materials Theory Award from the Materials Research Society (MRS).
In announcing the award, which includes a trophy and $5,000 honorarium, the society cited Scuseria’s “groundbreaking development and application of screened hybrid density functional and ab initio methods to the accurate modeling of materials.”
Scuseria, the Robert A. Welch Professor of Chemistry and a professor of physics and astronomy and of materials science and nanoengineering, has pioneered dozens of approximation techniques for computationally modeling molecules and materials using quantum methods.
For example, the impact of the Heyd-Scuseria-Ernzerhof, or HSE functional, has been particularly significant in solid-state physics and materials science. HSE is a screened Coulomb hybrid density functional Scuseria developed with former Ph.D. student Jochen Heyd ’04 and former postdoc Mattias Ernzerhof, now at the University of Montreal, that predicts band gaps of semiconductors with excellent accuracy – within 0.02 electron volts of values measured experimentally – with reasonably low computational cost.
Scuseria’s work has been cited more than 100,000 times in peer-reviewed publications and an even greater number of times in studies that used software employing his algorithms.
He will officially receive the award in a presentation at the MRS Fall Meeting and Exhibit in Boston in December, where he is also an invited speaker.