Multiscale modeling of single vacancy state
单空位体系多尺度模拟

Based on multiscale concurrent algorithm, we have implemented a unified dynamics scheme and investigated displacement distribution, oscillation behavior, energy fluctuation, charge density difference and the effect of environment of single vacancy system. The displacement distribution and the related behavior reflect the quantum effect of single vacancy. At the same time, the calculations of the total energy and charge density difference revealed the effect of environment and indicated the coupling between the classical and quantum effects.