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.

该赠款为材料科学与计算机科学之间的协作研究项目提供了支持，以开发和实施大规模并行算法，以建模液体和液化界面的结构。 该赠款是由材料研究和高级科学计算的分界通过的真实材料计划本身就是高性能计算和通信计划的一部分来资助的。 新型，大量平行的计算机的开发为将电子结构代码应用于复杂材料系统的应用开辟了新的途径。 将实施新的代码，该代码将充分利用并行机器来检查液体和液体固定接口的结构和电子特性。 当前，这些系统，尤其是液体界面，从头算方法无法访问。 该研究将使用根据伪替代率确定的量子力采用分子动力学模拟。 我们的第一个努力将集中在涉及四面体半导体的液体上。 我们将计算元素液体的电子，结构和动力学特性，例如硅和简单的化合物，例如砷化烷酰胺。 关于液体界面，我们将在熔化过程中检查界面的结构和动力学特性。 %% %%这项研究将开发和实施新一代平行计算机的计算机程序，以研究液体半导体的结构和电子性能及其与固体半导体的界面。 这项工作除了其基本的身体兴趣外，还对半导体材料的处理也有重要的影响。 这项工作还将开发新的计算机算法，这些算法将在许多科学领域都具有重要意义。 这项研究是由材料研究和高级科学计算通过高性能计算和通信计划共同资助的。