Location: Building 980, Room 24 (Sandia NM)

Brief 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.

CSRI POC: Richard Lehoucq, (505) 845-8929