Interactive Webware and Database for First Principles Chemical Physics Modeling and Collaboration

In the years to come, advanced materials will help tackle many of the major challenges facing the world today, including energy sustainability, climate change, nuclear proliferation, international terrorism, and the spread of infectious disease. The Materials Genome Initiative has been established to accelerate the discovery, development and deployment of new materials to help solve these problems and to help ensure the U.S. remains competitive in the global economy. Spectral Sciences propose to develop the interactive Computational Materials Science web interface that supports setup and execution of molecular and condensed phase calculations, results analysis and archiving, and comparison of new data to archived data. This interface will allow merging of materials science software, including a multitude of Gaussian-type orbital and plane-wave basis set codes for first principles calculations in order to make state-of-the-art computational chemistry and physics methods more accessible to the materials science community and easier for non-experts to use. Integrated with the webware and modeling software depot will be a searchable public database for the storage of both calculated and experimentally measured materials property data, which will promote data sharing and collaboration and reduce duplication of effort. In Phase I, a prototype of the system will be developed that allows for a proof and demonstration of concept for the Phase II product. The interactive website, database, and software infrastructure will be developed enough to support relatively simple calculations performed with the relevant software packages. It will also support basic database queries and data sharing. In the years to come, advanced materials will help tackle many of the major challenges facing the world today, including energy sustainability, climate change, nuclear proliferation, international terrorism, and the spread of infectious disease. This project will focus on the creation of web-enabled software designed to facilitate materials science research and collaboration and accelerate the development of next-generation materials. Commercial Applications and Other Benefits: Commercial application of the software and data management system includes development of new photovoltaic materials, battery and fuel cell technology, materials for hydrogen storage and generation, technology for detection of weapons of mass destruction, and improved equipment for protection against infection.