Grid Enabled Molecular Dynamics: classical and quantum algorithms

Abstract: Molecular simulations have become a powerful tool in investigating the micro-scopic behavior of matter as well as in calculating macroscopic observable quantities. The predictive power and the accuracy of the methods used in molecular calculations are closely related to the current computer technology. Thus, the rapid advancement of Grid com-puting, i.e. the utilization of geographically distributed computers connected by relatively high latency networks, is expected to in uence extensively the progress of computational sciences, provided algorithms which can utilize the hundreds and even thousands of the available computers in the Grid exist. In this lecture we review some of our computa-tional methods, classical and quantum, used in small molecules, which seem promising for studying large scale in time and molecular size problems. In particular, in classical molec-ular simulations we are searching for specic trajectories connecting two regions of phase space (rare events) by solving two-point boundary value problems with multiple shoot-ing techniques. In quantum dynamics we argue that using variable order nite dierence methods for solving the Schrodinger equation in a cartesian coordinate system result in sparse Hamiltonian matrices which can make large scale problem solving feasible