Advanced Computing, Mathematics and Data
Research Highlights

September 2009

Advances in Computer Science Speed Solutions to Global Challenges

Researchers' work on molecular modeling and simulation on cover of SciDAC

New advances in computer science, such as the PNNL-developed NWChem, are making modeling and simulation feasible on some of the largest, massively parallel computers available. Shown is an image of the solvent structure of the Uranyl Oxide (UO₂⁺⁺) ion from the NWChem ab initio molecular dynamics simulations. Enlarge Image

Molecular modeling and simulation are becoming indispensable tools in the arsenal needed to address many energy and environmental problems facing the Department of Energy (DOE) and the nation, according to an article authored by PNNL researchers for the Fall 2009 issue of SciDAC Review. These tools are helping to provide scientific insight and understanding not available through experimentation alone.

New advances in computer science, such as the PNNL-developed NWChem, are making modeling and simulation feasible on some of the largest, massively parallel computers available.  NWChem, developed for the DOE, is a highly scalable software tool for complex chemistry and biochemistry calculations on massively parallel, high-performance computers.

Scientists are using the NWChem software to investigate chemical processes in molecular and biomolecular systems, ranging in size from tens to millions of atoms, to predict structure, properties, and reactivity. 

Research scientists T.P. Straatsma, Eric Bylaska, and Karol Kowalski discussed the following:

• Three classes of molecular dynamics simulations methods provided within NWChem: classical, ab initio and coupled cluster formalism;
• Global problems to be solved using NWChem's suite of methods;
• Large-scale computing resources available to run NWChem and other complex codes.

Reference:  Straatsma, T.P., Eric Bylaska, and Karol Kowalski. 2009.  "Molecular Modeling and Simulation:  Practical Solutions to Global Challenges."  SciDAC Review, Fall 2009, pp. 10-21.