电子结构计算中的相空间Wannier函数
Phase Space Wannier Functions in Electronic Structure Calculations
摘要：
我们考虑了相空间Wannier函数在电子结构计算中的适用性。这些广义Wannier函数类似于局部平面波，并构成一个完整的，正交规范集，这是指数本地化的位置和动量空间。它们的属性进行了描述和说明性的应用，在一个维度的束缚态。选择基组大小和晶格常数的标准进行了讨论的基础上半经典，相空间的考虑。的基态能量相对于基础大小的收敛性进行了评估。与平面波基组的比较表明，收敛所需的相空间Wannier函数的数量在三维中可以显着减少。PACS：71.10.+ x，71.50。+不
英文摘要：
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is exponentially localized both in position and momentum space. Their properties are described and an illustrative application to bound states in one dimension is presented. Criteria for choosing basis set size and lattice constant are discussed based on semi-classical, phase space considerations. Convergence of the ground state energy with respect to basis size is evaluated. Comparison with plane-waves basis sets indicates that the number of phase space Wannier functions needed for convergence can be signicantly smaller in three dimensions. PACS: 71.10.+x, 71.50.+t
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