High Capacity Atomic-Level Simulations for Design of Materials

大挑战应用小组竞赛为支持科学家和工程师组成的多学科团队提供了一种机制，以实现1992财政年度高性能计算和通信（HPCC）计划的目标。理想的提议不仅在科学上卓越，在科学和工程的关键领域具有潜在重大影响的集中问题，同时也是科学和计算科学家之间的重要互动，这将对正在研究的特定科学或工程问题领域或学科之外的高性能计算活动产生影响。原则上，量子化学、分子动力学和固态理论的方法应该允许对材料的物理、化学和电子性质进行预测。该项目将专注于弥合当前原子级模拟方法与准确描述真实材料重要特性所需水平之间的差距。将探讨在并行计算机上实现高容量原子级模拟的方法，包括：Cell Multipol (CMM)；hessian奇异值分解（HB/SVD）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.