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

这项拨款为材料科学和计算机科学之间的合作研究项目提供支持，以开发和实施用于模拟液体和液-固界面结构的大规模并行算法。该基金由材料研究和先进科学计算部门通过“真实材料的计算方法”项目平等资助，该项目本身是高性能计算和通信计划的一部分。新型大规模并行计算机的发展为电子结构代码在复杂材料系统中的应用开辟了新的途径。新的代码将被实施，它将充分利用并行机器来检查液体和液-固界面的结构和电子特性。目前，这些体系，特别是液固界面，还不能用从头算方法得到。该研究将采用分子动力学模拟，利用从头算伪势确定的量子力。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（如硅）和简单化合物（如砷化镓）的电子、结构和动力学性质。关于液固界面，我们将研究在熔融过程中界面的结构和动力学性质。本研究将为新一代并行计算机开发和实现计算机程序，以研究液体半导体的结构和电子特性及其与固体半导体的界面。除了其基本的物理兴趣外，这项工作在半导体材料的加工中具有重要的分支。这项工作还将开发新的计算机算法，这将在许多科学领域具有重要意义。这项研究是由材料研究和先进科学计算部门通过高性能计算和通信倡议共同资助的。

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.