Numerical Study on Interaction Integral for Improvement of QMD

提出了一种对电荷转移起重要作用的化学反应体系进行分子动力学模拟的有效方法。提高电子结构计算的效率是利用量子分子动力学(QMD)模拟测试原子和电子运动的关键问题。在这里，我们只关注对反应过程有强烈贡献的电子，并对跟随原子运动的电子进行量子力学计算。因此，发展了一种有效的QMD方法，可以处理非平衡、非定常条件下的电子动力学。

We propose an effective method of molecular dynamics (MD) simulations forchemical reaction systems in which charge transfer plays an important role. Improvement of an efficiency of electronic structure computations is a key issue to teat both atomic and electron motions by using quantum molecular dynamics (QMD) simulations. Here, we focus only on electrons strongly contribute to reaction processes and execute quantum mechanical computations for the electronsfollowing atomic motions. As a result, an effective technique in QMD method, which can treat electron dynamics in non-equilibrium and unsteady conditions, has been developed.