Development of Accelerated Quantum Chemical Molecular Dynamics Method for the Dynamics Calculations under the Electric Fields and Its Application

摘要

We have already succeeded in the development of an accelerated quantum chemical molecular dynamics program based on our original tight-binding theory. It realizes 5000 times acceleration compared to regular first-principles molecular dynamics method. In the present study, we modified the above program in order to simulate the dynamics under the electric field condition. Moreover, we applied it to the design of MgO protecting layer for plasma display and succeeded in predicting new MgO protecting layer structure, which has high tolerance to electric fields.