Vanderbilt University, Nashville, TN
The Density Functional Theory (DFT), which is a first principles method, has been the governing method for quantum mechanical simulation of materials for the past 30 years. Using this theory structural, electronic, magnetic and other properties of a many electron system can be determined. With the advancement of modern supercomputing capabilities, DFT is not only successful in explaining experimental findings but also predicting materials with new functionalities. Understanding the ‘structure-property’ relationship of a material is the key to designing new functionality. This colloquium will discuss ‘structure-property’ relation of functional materials based on DFT calculations, guided by group theoretical techniques, and supported by phenomenological modeling. The focus will be on functional materials that impact energy, and electronics.