Theory-Guided Discovery of Novel Materials

The traditional approach for materials discovery has been the domain of experimentalists, where elemental composition and synthesis conditions are often based on a trial-and-error method. Such processes are time-consuming and expensive. To minimize cost and to develop new materials at a faster pace, an alternate approach is to use theory to predict new materials with tailored properties and have experiments validate such predictions. The phenomenal increase in computing power, development of new first-principles methodologies, and a myriad of advanced computer codes in recent years have enabled researchers to predict novel materials that can be verified by later experiments. In this Perspective, we present advances in density functional theory-based methods and computational procedures that have made possible the discoveries of materials with varying size, composition, and dimensionalities. The challenges and opportunities in theory-guided discovery of materials, going forward, are also discussed.