This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical team.
The project involves porting to the Blue Waters system and refining two quantum chemistry codes, based on Quantum Monte Carlo techniques. The award will enable the project team to evaluate whether, for problems in six target areas, the use of these codes on Blue Waters is likely to lead to breakthrough science that cannot be achieved on other, less costly systems or with other techniques. If this seems likely, it is anticipated that the project team will formulate a detailed research plan and request an allocation of time on the Blue Waters system so that they can pursue this plan. The six target areas are: the simulation of dense hydrogen and helium under conditions similar to those in the core of Jovian planets; the electronic and magnetic structures of transition metal compounds; phases and properties of fermionic atoms in optical lattices; the calculation of adsorption energies and reaction barriers involved in formic acid oxidation on platinum and platinum-bismuth nanoparticles intended for use in fuel cell catalysis; a determination of the defect level of dopants in compound semiconductors; and a simulation of liquid water.
The target areas are important in astrophysics, materials science, chemistry, and the development of more useful fuel cells and semiconductors. Students and post-doctoral researchers will be included in the interactions with the Blue Waters team.
