Designing materials at the nano scale provides unique opportunities for exploiting properties and phenomena that emerge at small length scales, but introduces tremendous challenges in fabrication and characterization. Theoretical prediction of these properties therefore plays a critical role in understanding and engineering nano-material properties. We develop computational techniques to predict properties of nanoscale systems starting from atomic-scale electronic-structure calculations using density-functional theory, accounting for the interactions of electrons, photons, phonons and liquids.
We apply these ‘ab initio multi-physics’ methods to design nano-materials for a wide range of applications including energy conversion & storage, sensing, electronics and photonics. (See the Research page for details.) Additionally, we lead the development of the open-source electronic structure software, JDFTx, within which we distribute all our new computational methods for electronic structure, electrochemistry and plasmonics.