ITR - Computational Tools for Detailed Simulations of Materials

Wake Forest University, Winston Salem NC

Investigators

Abstract

This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports the development of algorithms and advanced electronic structure codes based on density functional theory for modeling complex materials. The PI will also use the tools to study in detail relationships among the properties of bulk materials with surfaces and interfaces. Modeling tools developed in this project can be applied to the study of many materials systems, processes, phenomena and structure, including: surfaces and interfaces, scanning probe microscopy analysis, photoexcitation processes, catalysis, and solid state battery materials. Simulation methods and codes developed under this award will be shared with the international computational materials physics community. This award also supports international collaborations in code development for materials modeling and simulation, and training students in computational techniques. There are proven mechanisms to support students in joint degree programs involving the Physics and Computer Science Departments at Wake Forest University that have fostered collaborations between these departments in the past. ***