Speaker: Dr. Robert D. Skeel
From: Departments of Computer Science and Mathematics, Purdue University
Date / Time / Room: Thursday, March 2, 2006 / 4:00 PM / 140 DeBartolo Hall
Tea: 3:30PM

Title: Fast Electrostatics and Polarizable Forces

Abstract:The calculation of nonbonded, and especially electrostatic, interactions is a major bottleneck in molecular simulations. To make matters worse, a consensus is emerging among researchers concerning the general inadequacy of fixed point-charge models and the desirability of including electronic polarizability in the models. Presented here is a report of recent work on two projects, each yielding substantial performance gains. The first is the use of hierarchical interpolation of interaction potentials on nested grids to calculate energies and forces in linear time for both periodic or nonperiodic boundary conditions. The second is the self-consistent solution of large dense linear systems for the induced dipole model. This is joint work with David J. Hardy and Wei Wang.