High Capacity Atomic-Level Simulations for Design of Materials

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The Grand Challenge Application Groups competition provides one mechanism for the support of multidisciplinary teams of scientists and engineers to meet the goals of the High Performance Computing and Communications (HPCC) Initiative in Fiscal Year 1992. The ideal proposal provided not only excellence in science: focussed problem with potential for substantial impact in a critical area of science and engineering but also significant interactions between scientific and computational scientist, that would have impact in high-performance computational activity beyond the specific scientific or engineering problem area(s) or discipline being studied. The methodology of quantum chemistry, molecular dynamics, and solid state theory should, in principle, allow predictions of the physical, chemical and electronic properties of materials. This project will focus on bridging the gap between current methodologies for atomic-level simulations of simulations and the level required for accurately describing the important properties of real materials. Methodologies that will be explored for the high capacity atomic level simulations, with implementations on parallel computers, include: the Cell Multipol (CMM); Hessian-Based Singular Valued Decomposition (HB/SVD); and the Pseudospectral Generalized valence Bond(PS-GVB) method.