Developing polarizable force fields from ab initio calculations and the role of quantum chemical benchmarking in the age of petascale

Jeff Hammond, University of Chicago

The parallel implementation of coupled-cluster response theory within NWChem and applications thereof are described. The development of next-generation force-fields for molecular dynamics simulations is currently in progress using unprecedented levels of theory; this challenge is ideally suited for petascale computers due to multiple levels of parallelism. In addition to the improvement of traditional force fields for peptide motion or aqueous solvation, models are being developed to model fluorescence probes in membranes, which will provide new insight into how ion channels work. Petascale hardware provides a unique opportunity to benchmark quantum chemical methodologies for very large systems. The results of high-accuracy simulations for large molecules proves quantitatively what was previously optimistic speculation: bigger is easier. Some of the consequences of this phenomenon will be discussed, particularly with respect to software development.



Collaborators:

Karol Kowalski, Niri Govind and Sotiris Xantheas, Pacific Northwest
National Laboratory

Karl Freed and Benoit Roux, The University of Chicago

Abstract Author(s): Jeff R. Hammond