Faculty Interaction

Sabre Kais and Qicun Shi,

Department of Chemistry
Purdue University

Brief Project Description:

High performance computing impacts theoretical chemistry research in the laboratory of Qicun Shi and Sabre Kais at Purdue University. These researchers are studying the electronic structure and dynamics of atoms, molecules, clusters, and quantum dots, e.g. see

http://www.chem.purdue.edu/people/faculty/faculty.asp?itemID=38

Collaborating with Joseph Francisco, see:

http://www.chem.purdue.edu/people/faculty/faculty.asp?itemID=32

Shi and Kais have recently focused on water cluster isomers using quantum chemistry methods combined with graph theory and other software resources available from ITaP. The top-left insert of the picture accurately depicts the phase transition of a proton within hydrogen molecule ions. Performing this calculation involved the solving of large sparse "energy" matrices of sizes up to 80K x 80K on ITaP's IBM SP system. In describing the adsorption of hydroperoxy radical to a cage-like water cluster (bottom left) and the hydrogen molecule dynamic confinement in the water clusters (right column) the researchers applied electron correlation calculations (e.g. Gaussian) which used about 6GB main memory and 30GB through 160GB disk space supplied by ITaP supercomputers. The large disk space was made available with the recently installed HP-Itanium2 cluster.