Center for Functional Nanomaterials Seminar

The design of new materials with specific physical, chemical, or biological properties is a central goal of much research. However, due to the combinatorial nature of chemical compound space (stoichiometry space), brute-force computational screening of all possible compounds for interesting properties is beyond any current capacity. Consequently, when it comes to properties or systems that require first principles calculations, reliable optimization algorithms must not only trade-off sufficient accuracy and computational speed, but must also aim for rapid convergence in terms of number of compounds "visited". I will present a rough overview of recent progress made on adsorption on nano-catalysts, quantitative structure property relationships for charge mobility in graphitic materials, interatomic 3-body dispersion force contributions in molecular and condensed phase systems, nuclear quantum effects on proton transfer reactions, molecular dynamics studies on heat transfer fluids, effects of pseudopotential construction on Ga-(V) semiconductor bandgaps, and free energies of solvation for ions in water. Thereafter, a density functional theory approach for constructing high-dimensional yet analytical property gradients in chemical compound space will be discussed in more detail.