In addition to the theoretical prediction on the properties and functions of the electric and electronics materials, the simulation on the dynamic processes, such as etching process and chemical mechanical polishing process, are strongly demanded. Recently, we have succeeded in the development of a new accelerated quantum chemical molecular dynamics program, which is more than 5,000 times faster than the regular first-principles molecular dynamics approach. This program enables us to calculate a realistic etching process, chemical mechanical polishing process, etc., employing large simulation model. In this review, we summarize the theory of our accelerated quantum chemical molecular dynamics and its application to various dynamic processes related to the electric and electronics engineering.
- accelerated quantum chemical molecular dynamics method
- computational science
- Tight-Binding approximation