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

Hannes Jonsson得到了化学学部理论与计算化学项目、材料研究学部材料理论项目和先进科学计算学部新技术项目的资助，致力于开发可扩展的、在MIMD计算机上执行Car-Parrinello （CP）模拟的便携式计算算法。这项拨款是材料研究部“真实材料计算方法”计划和高性能计算与通信计划的一部分。Jonnson将为大规模并行计算机优化CP代码，并使用它在硅和铝散装液体和固液界面中执行短程顺序的模拟研究。为了与这些第一性原理模拟进行比较，Jonnson还将使用经验势函数进行蒙特卡罗和分子动力学模拟，特别是硅的Stillinger- Weber势和铝的嵌入原子法势。在分子水平上理解原子和分子的相互作用对于合理设计新材料是至关重要的。通过大规模并行计算机的使用，这一问题的理论和计算方法将得到显著增强。Car-Parrinello方法作为理解这种相互作用的第一原理方法显示出巨大的希望，但是它的应用目前受到矢量处理器速度的限制。johnson建议将Car-Parrinello算法应用于大规模并行计算机，这将大大提高其对更复杂材料系统的适用性。

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.