In the first article , PNL researchers describe their research activities in the area of environmental restoration and waste management and how they have benefited from their participation in the consortium. Finally, the third article introduces Delta users to a new tool developed at Caltech called xpartinfo , which displays the Delta front panel. Theoretical and computational molecular science will play a critical role in developing molecular-level descriptions of chemical, physical and biological processes in natural and contaminated systems.
Theory provides the conceptual framework for the analysis and interpretation of experimental data.
Modeling and simulations provide quantitative information that may be expensive, difficult, or even impossible to obtain in the laboratory. However, the development of accurate yet computationally tractable models of the mechanisms, energetics and dynamics of the complex molecular processes in the environment requires the development of new chemistry software to both reduce the cost and extend the range of simulations. PNL's membership in the Concurrent Supercomputer Consortium provides important resources for evaluating the applicability and scalability of computational chemistry software, enables scientists to run prototype codes and generate research results for important systems that are too large or too complex for other machines, and provides opportunities to exchange information and collaborate with a number of leading groups in parallel computing. MSRC software development to date has focused on algorithms that are commonly used for chemistry research and are most amenable to parallelization. These include standard Hartree Fock, direct Hartree Fock, and molecular dynamics methods, which have been implemented in prototype and early production codes.