CCS: Chemistry: Projects

Porting and Tuning of NWChem for the Compaq

Principal Investigators: Edo Apra, Jarek Nieplocha (PNNL); David Addison, Duncan Roweth (Quadrics)

Overview: The NWChem parallel computational chemistry package is being ported and tuned for the Compaq AlphaServer SC platform.

Comptational Nanoscience at the Terascale

Principal Investigators: W.H. Butler, S. Cui, D.J. Dean, D.R. Schultz, M.R. Strayer, J.C. Wells (ORNL); P.T. Cummings, J. J. Dongarra (Univ. Tennessee/ORNL)

Overview: We propose a computational simulation of the chemical assembly, structural properties, and conductance characteristics of self-assembled monolayers (SAMs) of organic molecules that may be used in emerging revolutionary computational devices. The necessary science for a wall-to-wall simulation over multiple scales requires a vertically integrated and interdisciplinary effort encompassing molecular dynamics simulations, molecular structure computation (such as density functional theory (DFT)), and conductance calculations based on both DFT and approaches with full dynamic electron correlation. These simulations and the corresponding code developments will allow us to predict device properties for molecular-scale electronics.