Software, Data and Bandwidth

The assurance of code verification, reliability, standardization, availability, maintenance, and security represents an infrastructure issue with broad implications. Sometimes commercial software has established a strong technical base, excellent interfaces, and user-friendly approaches that attract a wide range of users. Commercial software can be valuable when market forces result in continuous improvements that are introduced in a seamless manner, but generally, commercial code development is not well matched to the needs of small groups of research experts nor to many large potential markets of nonexperts. Therefore a critical need exists to establish standards and responsibilities for code. 

The integration of federated databases with predictive modeling and simulation tools represents an important opportunity for major advances in the effective use of massive amounts of data. The framework will need to include computational tools, evaluated experimental data, active databases, and knowledge-based software guides for generating chemical and physical property data on demand with quantitative measures of uncertainty. The approach has to provide vahdated, predictive simulation methods for complicated systems with seamless multiscale and multidisciplinary integration to predict properties and to model physical phenomena and processes. The results must be in a form that can be visualized and used by even a nonexpert. 

In addition to the insightful use of existing data, the acquisition of new chemical and physical property data continues to grow in importance— as does the need to retrieve data for future needs. Such efforts require careful experimental measurements as well as skilled evaluation of related data from multiple sources. It will be necessary to assess confidence with robust uncertainty estimates validate data with experimentally or calculated benchmark data of known accuracy and document the metadata needed for intapretation. 

---