Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics

Abstract

Theoretical and computational chemical physics and materials science offers great opportunity toward helping solve some of the grand challenges in science and engineering, because structure and properties of molecules, solids, and liquids are direct reflections of the underlying quantum motion of their electrons. With the advent of semilocal and especially nonlocal descriptions of exchange and correlation effects, density functional theory (DFT) can now describe bonding in molecules and solids with an accuracy which, for many classes of systems, is sufficient to compare quantitatively to experiments. It is therefore becoming possible to develop a semiquantitative description of a large number of systems and processes. In this chapter, we briefly review DFT and its various extensions to include nonlocal terms that are important for long-range dispersion interactions that dominate many self-assembly processes, molecular surface adsorption processes, solution processes, and biological and polymeric materials. Applications of DFT toward problems relevant to energy systems, including energy storage materials, functional nanoelectronics/optoelectronics, and energy conversion, are highlighted.