Massively Parallel Algorithms for Modeling the Structure of Liquids and Liquid-Solid Interfaces

用于模拟液体结构和液固界面的大规模并行算法

• 批准号: 9217287
• 负责人: James Chelikowsky
• 金额: $ 49.56万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-09-15 至 1997-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9217287&HistoricalAwards=false
• 关键词: Massively; Parallel; Algorithms; Modeling; Structure

This grant provides support for a collaborative research project between materials science and computer science to develop and implement massively parallel algorithms for modeling the structure of liquids and liquid-solid interfaces. The grant is funded equally by the Divisions of Materials Research and Advanced Scientific Computing through the Computational Approaches to Real Materials program which itself is part of the High Performance Computing and Communications Initiative. The development of novel, massively parallel computers has opened new avenues for the application of electronic structure codes to complex materials systems. New codes will be implemented which will take full advantage of parallel machines to examine the structure and electronic properties of liquids and liquid-solid interfaces. Currently, these systems, in particular the liquid- solid interface, are not accessible to ab initio methods. The research will employ molecular dynamics simulations using quantum forces determined from ab initio pseudopotentials. Our first effort will focus on liquids involving tetrahedral semiconductors. We will calculate the electronic, structural and dynamical properties of the elemental liquids such as silicon and simple compounds such as gallium arsenide. With respect to the liquid- solid interface, we will examine the structural and dynamical properties of the interface during the melting process. %%% This research will develop and implement computer programs for the new generation of parallel computers in order to study the structure and electronic properties of liquid semiconductors and their interface with solid semiconductors. This work has important ramifications in the processing of semiconducting materials, in addition to its fundamental physical interest. The work will also develop new computer algorithms which will have importance in many fields of science. The research is funded jointly by the Divisions of Materials Research and Advanced Scientific Computing through the High Performance Computing and Communications Initiative.

这项拨款为一个合作研究项目提供支持 材料科学和计算机科学之间的联系， 实现大规模并行算法来建模结构 液体和液-固界面。 该补助金是由 同样由材料研究和先进技术部门 科学计算通过真实的计算方法 材料计划本身是高性能的一部分， 计算和通信倡议。 新型的大规模并行计算机的发展已经开启了 电子结构码应用的新途径， 复杂的材料系统。 将实施新的守则， 将充分利用并行机来检查 液体和液-固的结构和电子性质 接口。 目前，这些系统，特别是液体- 固体界面，是从头算方法无法达到的。 的 研究将使用量子力学进行分子动力学模拟， 力由从头算赝势确定。 我们的第一 努力将集中在涉及四面体半导体的液体上。 我们将计算电子结构和动力学 元素液体如硅和简单的 化合物如砷化镓。 关于液体- 固体界面，我们将研究结构和动力学 熔化过程中界面的性质。 %%% 这项研究将开发和实施计算机程序， 新一代并行计算机，以研究 液体半导体的结构和电子性质， 它们与固体半导体的界面。 这项工作具有重要意义 半导体材料加工中的衍生物， 除了它的基本物理利益。 该工作还将 开发新的计算机算法，这将在许多重要的 科学领域。 该研究由两个司共同资助 材料研究和先进科学计算， 高性能计算和通信计划。