Development of Novel Materials through Computational Materials Design (CMD~®)

摘要

Computational Materials Design (CMD~®) has been proven to be a powerful tool to develop novel materials that suites the necessities of modern technological advancement. In this article, the development of CMD~® through time will be discussed as exemplified by different quantum calculations that served as a benchmark for materials design. Some relevant findings and applications that have been fully realized with the aid of methodologies incorporated in CMD~® will also be discussed.