论文标题
浆果种群分析:磁场中浆果曲率的原子电荷
Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field
论文作者
论文摘要
浆果曲率在天生的$ - $ oppenheimer分子动力学中至关重要,描述了磁场中电子对核的筛选。浆果曲率的一部分可以理解为外部磁场乘以有效电荷,因此在模拟过程中,所得的浆果力像Lorentz力一样。在这里,我们研究了这些有效的电荷是否可以洞悉给定分子的电子结构,换句话说,我们是否可以基于浆果曲率进行人群分析。为了发展我们的方法,我们首先根据指控重写浆果曲率,这些指控部分捕获了有效的指控及其对核速度的依赖。随着这些浆果的费用和电荷波动,我们构建了种群分析,产生了原子电荷和重叠种群。 Hartree $ - $ FOCK水平的计算表明,原子电量与从原子极性张量获得的费用相似。但是,由于我们还获得了电荷波动以及将原子电荷分配为所有原子的贡献的估计值,因此我们得出结论,浆果种群分析是分析分子电子结构的有用替代工具。
The Berry curvature is essential in Born$-$Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic field multiplied by an effective charge so that the resulting Berry force behaves like a Lorentz force during the simulations. Here we investigate whether these effective charges can provide insight into the electronic structure of a given molecule or, in other words, whether we can perform a population analysis based on the Berry curvature. To develop our approach, we first rewrite the Berry curvature in terms of charges that partially capture the effective charges and their dependence on the nuclear velocities. With these Berry charges and charge fluctuations, we then construct our population analysis yielding atomic charges and overlap populations. Calculations at the Hartree$-$Fock level reveal that the atomic charges are similar to those obtained from atomic polar tensors. However, since we additionally obtain an estimate for the fluctuations of the charges and a partitioning of the atomic charges into contributions from all atoms, we conclude that the Berry population analysis is a useful alternative tool to analyze the electronic structure of molecules.