In this project in the Theoretical and Computational program of the Chemistry Division, Professor DePristo will develop and apply new methods for the study of the behavior of solids and the interactions of gases with solid surfaces. The PI will continue his development of the corrected effective medium method. These new developments will include (1) construction of a new kinetic energy functional of the electron density and its gradient and (2) determination of embedding energies for atom-jellium systems. Applications will focus on providing new information about the surface energy for metal overlayers on metal substrates, the dynamics of metal atom collisions with metal substrates, surface structure and segregation in mixed metals, and energy transfer and scattering involving large gas molecules and solid surfaces.
