9706575 Holzwarth This grant will support research on computational techniques and their application to various materials systems. The computational tools are based on first principles techniques integrating algorithms established in the literature with various innovations. They are based on the Car-Parinello technique. The density functional portion of the algorithm uses a modified version of the projector augmented-wave method, introduced by Blochl, which incorporates the numerical efficiency of the pseudopotential approach while retaining the important physical effects of an all-electron calculation. The completed code will be shared with other researchers. The simulations will include: a study of structural relaxation in the (001) surface of cubic SiC; a study of two interacting surfaces with a view toward an idealized model of tunneling and force microscopes; a study of static and dynamic point defects in calcium fluoride and related materials which affect their use as radiation detectors and optical windows; and, a longer term project to study the interaction of water with metal surfaces. %%% The award will support research on both computer code development and its application to various problems in materials physics. The code development will benefit all researchers by being made readily available. The computational research will focus on problems having to do with electronic and structural properties of defects in solids and on the properties of surfaces. ***
