Nanoscience and Nanotechnology Commons^™

Electronic And Mechanical Material Properties From Dft Calculations, Usama Kamran, David Guzman, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Materials modeling provides a cost and time efficient method for studying their properties, especially in nanotechnology where length and time scales are not accessible experimentally. Our research focuses on developing a tool useful for both instructional and research purposes that calculates material properties. The tool relies on density functional theory (DFT) calculations to compute specific properties for a wide range of materials including semiconductors, insulators, and metals. A major goal with our tool was to keep the GUI very simple for novice users, such as students, while retaining an advanced option section for experienced users, such as researchers. The tool …