Si原子交换关联空穴的量子Monte Carlo研究
The Exchange-correlation Hole of the Si Atom, A Quantum Monte Carlo Study
摘要：
本文用精确的Slater-Jastrow波函数和变分Monte Carlo方法研究了Si原子基态价层中的交换关联空穴和对关联函数。交换相关空穴显示了由Si的开壳层结构引起的许多有趣的特征，包括当测试多数自旋电子从价3 p轨道的中心移动到垂直于所占据的3 p轨道的轴上时，从有效屏蔽行为到差屏蔽行为的显著转变。这种行为的结果在两种情况下，这是由交换孔的显着差异，这是部分补偿的相关孔中相应的各向异性。此外，我们观察到的库仑相关引起的自旋密度的各向异性的变化，减少了不同的自旋分量的密度之间的空间重叠，并有助于相关孔的各向异性。与较长范围的特征相反，我们发现“在顶部”的相关孔是很好地描述了线性密度泛函理论，为一个大范围的局域密度和磁化。
英文摘要：
We have studied the exchange-correlation hole and pair correlation function in the valence shell of the ground-state of the Si atom, using accurate Slater-Jastrow wavefunctions and the Variational Monte Carlo method. The exchange-correlation hole shows a number of interesting features caused by the open shell structure of Si, including a marked transition from efficient to poor screening behavior as a test majority-spin electron is moved from the center of a valence 3p orbital onto the axis perpendicular to the occupied 3p orbitals. This behavior results from the dramatic difference in the exchange hole in the two cases, which is partially compensated by a corresponding anisotropy in the correlation hole. In addition we observe an anisotropic change in the spin density induced by Coulomb correlation, reducing the spatial overlap between the different spin-components of the density and contributing to the anisotropy of the correlation hole. In contrast to the longer range features, we find that the "on-top" correlation hole is well described by linear density functional theory, for a large range of local density and magnetization.
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