Title : Method in the Madness: Descriptors and the Rational Design of Materials from First Principles.
Speaker : Dr Shobhana Narasimhan , Theoretical sciences unit, JNCASR, Bangalore.
Date : 07/04/2017, Seminar Hall, First Floor.
The use and development of new materials are considered sufficiently important measures of human progress that labels such as “The Stone Age”, “The Bronze Age”, “The Iron Age”, etc. mark these advances. However, through much of human history, new materials have been discovered either by accident, or through a process of trial and error. There is now a worldwide effort to replace this by programs of rational design. Calculations using first principles methods such as density functional theory are a major component of such efforts, as is the identification of appropriate ‘descriptors’ that can help narrow down the pool of candidate materials that may possess a desired property. I will attempt to present some idea of the design philosophies and approaches used, with examples from work done in my group. I will also very briefly touch upon recent efforts to combine such approaches with high throughput searches and machine learning algorithms.