Symmetry, deformations and the search for unprecedented materials from first principles
Thursday, June 21, 2018 - 10:00am - 11:00am
Over the past few decades, first principles (i.e., quantum mechanical) methods have been instrumental in the discovery and characterization of novel materials. Traditionally, these methods have focused on the study of periodic / crystalline systems and their homogeneous deformations. In this talk, I will describe how ideas related to physical symmetry, when used in conjunction with ab initio theories, can help in the search of a new class of unprecedented materials, and their associated (inhomogeneous) deformation modes. In particular, I will elaborate how this line of thinking can help in identifying so called Objective Structures — which are atomic / molecular configurations associated with non-periodic symmetries, and I will also describe the formulation and implementation of Objective DFT — a suite of computational methods designed for studying such structures from first principles. Finally, I will explore some of the various materials / nano-mechanics applications that have sprouted from this line of work.