Materials by Computational Design — A Bottom Up Approach
Present By: Janotti Research Group
The discovery and optimization of new materials have played a fundamental role in advancing technology, and computer simulations is taking an ever-increasing part in this process. Computer modeling has become a powerful tool in the development of novel materials, with the ability to predict materials properties and often complementing experiments by providing access to physical phenomena that are difficult to probe at the atomic scale. Recent developments in first-principles methods based on quantum mechanics, such as the density functional theory (DFT), and the increase in computing capability have enabled the study of structural, electronic, and optical properties of materials with an unprecedented accuracy and predictive power. With the advances in massively parallel processing and the development of new algorithms, computer simulations are occupying an important place in materials science. In this presentation we will lay out the fundamental aspects of the computational approach in materials simulation and will illustrate how computer simulations are leading the discovery of novel materials with target properties for energy related applications.