用基于扭结的路径积分公式模拟几何和电子自由度：应用于分子系统
Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems
摘要：
本文对以前应用于原子体系的基于扭结的路径积分方法进行了改进，并将其用于分子体系的研究。该方法允许原子和电子自由度的同时进化。CH $_4 $、NH $_3 $和H $_2 $ O的结果表明，该方法对几何构型和能量都是准确的。与DFT和MP2水平计算的比较表明，路径积分方法产生的能量与MP2的能量和几何结构的DFT和MP2的结果接近一致。
英文摘要：
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3 $, and H$_2 $O demonstrate this method to be accurate for both geometries and energies. Comparison with DFT and MP2 level calculations show the path integral approach to produce energies in close agreement with MP2 energies and geometries in close agreement with both DFT and MP2 results.
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