MSE Seminar: G.P. Das

"Half a Century of Density Functional Theory and Its Role in Materials Simulation"

Tuesday, April 11, 2017
2:30-3:30 p.m., Harshbarger 332


Half a century has elapsed since two seminal papers by Pierre Hohenberg, Walter Kohn and Liu Sham appeared in Physical Review in 1964-1965, marking the inception of the so-called Density Functional Theory. Because of its simple conceptual framework, practical elegance and amenability to meaningful ramifications (and in spite of its well-known shortcomings in explaining some phenomena), DFT has established itself as the unchallenged workhorse in computational physics and chemistry of materials. In this talk, Das will give an overview of this wonderful material specific computational tool and discuss its role in calculating a large variety of properties of condensed systems, as well as in first-principles design of advanced materials. Das will take up some examples of systems investigated in his laboratory, with specific applications in materials science and device physics.


G.P. Das is a senior professor in the Department of Materials Science at the Indian Association for the Cultivation of Science.

University of Arizona College of Engineering