Chemistry
Modeling and simulation for Chemistry include reliable prediction of the structures, energetics, and reactions of molecules, especially the large molecules involved in nanoscience, catalysis, and energy and environmental science. Better understanding of these chemical processes will help to address problems such as the control of chemical processes that produce energy or engine-generated pollutants, the prediction and mitigation of pollutants in underground plumes or the long-term effects of greenhouse gases and depletion of stratospheric ozone, and the control of processing high-level radioactive wastes.
The Molecular Science Software Suite is a trio of integrated, comprehensive, and unique software packages that enable users to easily couple advanced computational chemistry techniques with existing and rapidly evolving high-performance, massively parallel computing systems:
- The Extensible Computational Chemistry Environment (Ecce) provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework that enable scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies.
- The NWChem molecular modeling software provides the ability to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density. NWChem also performs classical molecular dynamics and free-energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.
- The ParSoft parallel computing software provides the high-performance, efficient, and portable computing libraries and tools that enable NWChem to operate on a wide variety of parallel computing systems with leading-edge performance and scalability.