用非正交定域轨道计算周期系统的电子密度
Calculation of electron density of periodic systems using non-orthogonal localised orbitals
摘要：
本文讨论了用非正交定域轨道构造的周期晶体的电子密度的计算方法。我们证明，现有的方法的基础上的矩阵扩展的逆重叠矩阵成幂级数时，轨道是高度本地化的（例如离子系统）只能使用。在其他情况下，包括共价晶体或具有中间类型的化学键的晶体，这种方法可能在数值上效率低下或完全失败。相反，我们提出了一个精确的和数值上有效的方法，可用于轨道的实际任意本地化。理论说明了一个模型系统的数值计算。
英文摘要：
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix into a power series can only be used when the orbitals are highly localised (e.g. ionic systems). In other cases including covalent crystals or those with an intermediate type of chemical bonding this method may be either numerically inefficient or fail altogether. Instead, we suggest an exact and numerically efficient method which can be used for orbitals of practically arbitrary localisation. Theory is illustrated by numerical calculations on a model system.
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