Development of Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to the Large-Scale Calculations of Catalysis Reaction Dynamics

摘要

Recently, we succeeded in the development of an accelerated quantum chemical molecular dynamics program Colors, which is more than 5000 times faster than the first-principle molecular dynamics. We successfully applied our accelerated quantum chemical molecular dynamics program to clarify various catalytic reaction dynamics such as deNOx process, polyolefin synthesis, and so on. Moreover, the above program was extended to simulate the crystal growth process of catalysts. It was an effective simulator to investigate the crystal growth process of multi-component catalyst and its catalytic activity.