一个无基底相空间电子哈密尔顿式,可以在波恩-奥本海默电子动量和电流密度之外恢复

Zhen Tao1, Tian Qiu1, Xuezhi Bian1

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

PubMed
概括

我们引入了一个相空间电子哈密尔顿式,它与原子核一起移动,保持动量,并改进了超出波恩-奥本海默近似的电子结构计算. 这种方法对于模拟性诱导的旋转选择性是有效的.

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