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[交流] 关于potential energy和migtion energy

关于某种或某个点缺陷的potential energy，在网上搜了下定义为
“Potential energy is the energy that exists by virtue of the relative positions (configurations) of the objects within a physical system.
This form of energy has the potential to change the state of other objects around it, for example, the configuration or motion. Various forms of energy can be grouped as potential energy.”

在MS模拟中，如空位等的potential energy该是怎么计算的呢？
另，migration energy的计算方法？是用过渡态搜索迁移过程中最稳定状态和亚稳状态的能量差值吗？

[ Last edited by wwgaochao on 2011-6-2 at 12:46 ]

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