“从头算分子动力学”的概念、定义、翻译、参考文献-科学参考

单词	从头算分子动力学
释义	从头算分子动力学 Encyclopedia 理学从头算分子动力学释 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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