For this PYI award, research will be conducted in two related areas of condensed matter theory: (1) the use of first-principles methods for the theoretical prediction of the structural and electronic properties of solids, particularly the innovative application of these techniques combined with results from statistical mechanics, and (2) the investigation of the interrelationships of chemistry, structure and properties of complex crystals through models with a small number of parameters having microscopic significance. Such models can then be used for the direct interpretation of experimental results, as well as for analysis through first-principles calculations.
