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.
