Abstract

Algorithms are designed to implement molecular dynamics (MD) and quantum molecular dynamics (QMD) simulations on emerging concurrent architectures. A highly efficient multiresolution algorithm is designed to carry out large-scale MD simulations for systems with long-range Coulomb and three-body covalent interactions on distributed-memory MIMD (multiple instruction multiple data) machines. The performances of these algorithms are tested on the Intel Touchstone Delta and IBM SP-1 systems. The computational complexities of these algorithms are O(N) and parallel efficiencies close to 0.9. The core computational kernel of the QMD approach consists of solutions of parabolic partial differential equations (PDE) such as the time-dependent Schrodinger equation or time-dependent Kohn-Sham equation. This problem is coupled with another computationally intensive problem, i.e., solution of elliptic PDEs (the Poisson equation) for the long-range electron-electron interaction. We have designed parallel algorithms for both problems on SIMD (single instruction multiple data) machines.

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