A special feature of their approach is the application of high-temperature computational annealing to find equilibrium structures. The codes also include many-body effects in their calculations of realistic electronic structures. In the process of adapting these codes for testing, the Enabling Technologies Teams will make them portable to a variety of platforms. The greater utility this will add to the codes is why the scientists are eager to collaborate with the Alliance. The OSU researchers also hope to enlist the help of the Enabling Technologies Teams in developing several visualization tools for monitoring the codes as they run, especially codes for large structures and time-varying structures.
Visualization is a weakness in the electronic structure field.
Substantive progress in this area could transform the field, making it accessible not only to current practitioners but also to many experimentalists who are discouraged by the difficulty in interpreting results. Researchers from the Center on Education and Training for Employment will be working with the Alliance's Education, Outreach, and Training Teams to involve the business community in education. They will recruit businesses as partners who will help engage students in problem-based learning used to develop the foundational knowledge and skills upon which people base the performance of occupational or technical tasks in the workplace. Increasingly the electronic structure community wants to study systems that range from microscopic to macroscopic in space and time. These multiscale needs necessitate an interdisciplinary approach in science, engineering, and computing.