Postdoc: Adaptive Numerical Methods and Parallel Software Infrastructure for Materials Design

博士后：材料设计的自适应数值方法和并行软件基础设施

• 批准号: 9503997
• 负责人: John Weare
• 金额: $ 4.62万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-07-01 至 1997-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9503997&HistoricalAwards=false
• 关键词: Postdoc; Adaptive; Numerical; Methods; Parallel

9503997 Weare The purpose of this proposal is to develop adaptive numerical methods and the accompanying software infrastructure for the solution of the LDA equations in materials science. Current solution methods, based on Fast Fourier Transform techniques, cannot accurately resolve the short length scales present in many materials of technological importance. Our adaptive numerical methods will integrate adaptive mesh refinement techniques with advanced multilevel numerical eigenvalue algorithms. The implementation of adaptive numerical methods on high performance parallel platforms is difficult because the programmer must manage irregularly distributed, dynamically changing data. The use of adaptive numerical techniques will enable theoretical material scientists to model complex materials which cannot be treated using existing methods. Furthermore, because adaptive methods can be applied to a number of scientific and engineering disciplines, this research will impact other fields, including computational fluid dynamics, semiconductor modeling, and geophysical modeling.

9503997 Weare本提案的目的是开发自适应数值方法和相应的软件基础设施，用于解决材料科学中的LDA方程。 基于快速傅立叶变换技术的当前解决方法不能准确地解决存在于许多具有技术重要性的材料中的短长度尺度。 我们的自适应数值方法将自适应网格细化技术与先进的多级数值特征值算法相结合。 在高性能并行平台上实现自适应数值方法是困难的，因为程序员必须管理不规则分布，动态变化的数据。 自适应数值技术的使用将使理论材料科学家能够模拟使用现有方法无法处理的复杂材料。此外，由于自适应方法可以应用于许多科学和工程学科，这项研究将影响其他领域，包括计算流体动力学，半导体建模和地球物理建模。