Monday, 09 September, 2013
University of Colorado
The Inverse Problem in Nanoscience and in Materials Theory: Find the System that has Desired Target Properties
Condensed matter physics and material research has historically often proceeded via trial-and-error or even accidental discoveries of materials with interesting physical properties, including new ferromagnets, superconductors, magneto–resistors, transparent-conductors, carbon nanotubes, etc. The question posed in this talk is: does it make sense instead to first declare the physical property you really want, then find which structure/material has this property? I will describe recent advances in the way quantum-mechanical electronic structure calculations have been combined with biologically-inspired ("genetic") evolutionary approaches to scan a truly astronomic number of atomic configurations in search of the one that have desired, target electronic properties ("Material Genome Initiative"). Recent examples of such "Inverse Design" in the areas of nanostructures, magnetism, semiconductors and spectroscopy will be mentioned. This work was also borne out of the recognition that many materials that can be expected to exist, are in fact missing from the compilations of all materials previously made. Are they missing for a good reason (i. e, they are intrinsically unstable), or did people did not get around to making them yet, but they could have interesting properties? I will describe the way modern "first principles thermodynamics" can address this question, and in the process discover quite a few inorganic structures and materials that should exist, but are yet undiscovered. Experimental efforts to make such materials are underway in the newly formed "Energy Frontier Research Center on Inverse Design."