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从头算分子动力学
释义
从头算分子动力学
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从头算分子动力学
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ab initio molecular dynamics
从头算分子动力学
因为限于计算机的计算能力,分子动力学中求算能量这一步几乎都采用力场方法,所以无法求得电子的行为及其中的化学反应,如果这一步改用量子力学的方法,这样的分子动力学称为从头算分子动力学。可同时计入电子和原子核的大部分动态行为。
Physics
>化学物理>分子模拟>释义
ab initio molecular dynamics
从头算分子动力学
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