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我们将基于Zhu-Nakamura 全局(GS)跃迁概率算法[1]的面跳跃轨线动力学模拟在Newton-X 软件包中进行了程序化实现。新的全局算法不依赖动力学时间步长且勿需非绝热耦合矢量，可以显著地减少计算花费。
Zhu-Nakamura全局跃迁轨线动力学算法在Netwon-X软件包中的实现及测试
【摘 要】
：
我们将基于Zhu-Nakamura 全局(GS)跃迁概率算法[1]的面跳跃轨线动力学模拟在Newton-X 软件包中进行了程序化实现。新的全局算法不依赖动力学时间步长且勿需非绝热耦合矢
【机 构】
：
西安交通大学 陕西省西安市咸宁西路28 号710049
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
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