New methods for atomistic applications to nanoscale materials and devices

Recent advances in experimental methods to synthesize and characterize nanoscale materials and devices provide the promise that industrially important applications are just around the corner. However, the difficulties in experimental manipulation and characterization makes design and refinement very difficult.

The solution to these difficulties is
 

• use theoretical methods to predict the structures and properties
• based on the theory, design optimum configurations, and then
• synthesize the optimum candidates experimentally and test
• use the test results to improve the design and iterate

 Indeed recent advances in the theory make these methods now ready for application to such nanoscale developments. These rapid developments in nanotechnology require close coupling of theory and experiment. We will illustrate this approach with applications to structural, mechanical, and electronics systems.