论文标题
人口分析与轨道轨道
Population Analysis with Wannier Orbitals
论文作者
论文摘要
我们制定了Wannier轨道重叠的种群和Wannier轨道汉密尔顿人群，以描述不同轨道对电子分布及其相互作用的贡献。这些方法类似于众所周知的晶体轨道重叠群体和晶体轨道汉密尔顿人口，可深入了解各种原子中心及其粘结性质的电子分布。我们在平面波密度的功能理论计算的背景下应用这种形式主义。该方法提供了一种将非本地平面波基础连接到本地化基础的方法，通过将波函数从平面波密度的功能理论计算到局部轨道基础上。该公式的主要优点是，绝缘子的溢出因子严格为零，并且可以系统地使金属变小。我们使用建议的方法来研究和获得五种不同材料中的键合和电子定位见解。
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.
