High Capacity Atomic-Level Simulations for Design of Materials

大挑战应用组竞赛为科学家和工程师组成的多学科团队提供了一种支持机制，以实现1992财年高性能计算和通信(HPCC)倡议的目标。理想的建议不仅提供了卓越的科学领域：在科学和工程的一个关键领域可能产生重大影响的集中问题，而且还提供了科学和计算科学家之间的重大互动，这将在特定的科学或工程问题领域(S)或正在研究的学科之外的高性能计算活动中产生影响。量子化学、分子动力学和固态理论的方法论原则上应该允许对材料的物理、化学和电子性质进行预测。该项目将侧重于弥合目前模拟原子水平的方法与准确描述真实材料重要性质所需水平之间的差距。将探索的在并行计算机上实现的高容量原子水平模拟的方法包括：单元多极(CMM)、基于黑森的奇异值分解(HB/SVD)和伪谱广义价键(PS-GVB)方法。

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.