用Wannier轨道进行总体分析
Population Analysis with Wannier Orbitals
摘要：
我们用Wannier轨道重叠布居和Wannier轨道Hamilton布居来描述不同轨道对电子分布的贡献及其相互作用。这些方法，这是类似于众所周知的晶体轨道重叠人口和晶体轨道汉密尔顿人口，提供洞察电子在各种原子中心的分布和它们的键合性质。我们应用这种形式主义的背景下，平面波密度泛函理论计算。这种方法提供了一种手段来连接的非本地平面波的基础上，本地化的基础上投影波函数从平面波密度泛函理论计算本地化的Wannier轨道基础。该公式的主要优点是，对于绝缘体，溢出因子严格为零，对于金属，溢出因子可以系统地变小。我们使用我们提出的方法来研究和获得五种不同材料中的键合和电子局域化的见解。
英文摘要：
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known crystal orbital overlap population and crystal orbital Hamilton population, provide insight into the distribution of electrons at various atom centres and their bonding nature. We apply this formalism in the context of a plane-wave density functional theory calculation. This method provides a means to connect the non-local plane-wave basis to a localised basis by projecting the wave functions from a plane-wave density functional theory calculation on to localized Wannier orbital basis. The main advantage of this formulation is that the spilling factor is strictly zero for insulators and can systematically be made small for metals. We use our proposed method to study and obtain bonding and electron localization insights in five different materials.
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