Development of Parallel Car-Parrinello Code and Application to Simulations of Liquid Silicon and Aluminum

并行Car-Parrinello代码的开发及其在液态硅和铝模拟中的应用

• 批准号: 9217294
• 负责人: Hannes Jonsson
• 金额: $ 12.78万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-09-01 至 1996-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9217294&HistoricalAwards=false
• 关键词: Development; Parallel; Car; Parrinello; Code

Hannes Jonsson is supported by a grant from the Theoretical and Computational Chemistry Program in the Chemistry Division, the Materials Theory Program in the Division of Materials Research, and the New Technologies Program in the Division of Advanced Scientific Computing to develop scalable, portable computational algorithms for performing Car-Parrinello (CP) simulations on MIMD computers. This grant is part of the Computational Approaches to Real Materials initiative in Division of Materials Research and the High Performance Computing and Communications Initiative. Jonnson will optimize the CP code for massively parallel computers, and use it to perform simulation studies of short range order in Silicon and Aluminum bulk liquids and solid-liquid interfaces. For comparison with these first principles simulations, Jonnson will also carry out Monte Carlo and Molecular Dynamics Simulations using empirical potential functions, in particular the Stillinger- Weber potential for Silicon and and Embedded Atom Method potential for Aluminum. %%% A molecular level understanding of the atomic and molecular interactions is of key importance in the rational design of new materials. Theoretical and computational approaches to this problem will be significantly enhanced through the use of massively parallel computers. The Car-Parrinello methodology shows great promise as a first principles approach to understanding such interactions, but its applications are currently limited by the speed of vector processors. Jonnson proposes to adapt the Car-Parrinello algorithms for massively parallel computers which should significantly enhance their applicability to more complex materials systems.

Hannes Jonsson得到了理论研究基金会的资助。 化学与计算化学课程 材料学系材料理论专业 材料研究和新技术计划 高级科学计算部门将开发 可扩展、可移植的计算算法， Car-Parrinello（CP）在MIMD计算机上的模拟。 这 格兰特是计算方法的一部分，以真实的 材料研究和开发司的材料倡议 高性能计算和通信 倡议 Jonnson将优化CP代码， 并行计算机，并使用它来执行模拟研究 硅和铝散装液体中的短程有序 和固液界面。 与这些相比， 第一原理模拟，琼森还将进行 蒙特卡罗和分子动力学模拟 经验势函数，特别是Stillinger- 硅的Weber势和嵌入原子法 铝的潜力。 %%% 在分子水平上理解原子和分子 相互作用在合理设计中至关重要， 新材料 理论和计算方法， 这个问题将通过使用 大规模并行计算机。 汽车-Parrinello 方法论作为首要原则显示出巨大的希望 理解这种相互作用的方法，但它 应用程序目前受到矢量速度的限制， 处理器. Jonnson建议调整Car-Parrinello 大规模并行计算机的算法， 大大增强了它们对更复杂 材料系统。