I am a theoretical material scientist focused on the development and application of so called “first-principles”, or ab initio, computational methods to study the behavior of complex materials. These methods are based in a quantum mechanical description of the electronic structure of the material under study. The use of such methods to understand, and make realistic predictions, on the properties of relevant materials typically entails performing large scale parallelized computations on supercomputers.
I focus on applying these methods in the field of energy materials, where I study materials with prospective application in, for example, solid oxide fuel cells, batteries, solar cells and thermoelectric devices.
My primary research focus involves combining ab-initio quantum mechanical methods and statistical physics to study phase stabilities and electronic properties of highly anharmonic and dynamically disordered solid materials. Other interests include the study of thermal and ionic transport in solid materials.
List of publications on Google Scholar: