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.