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

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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.