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

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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.