Nonorthogonal generalized Wannier function pseudopotential plane-wave method
Nonorthogonal generalized Wannier function pseudopotential plane-wave method
复制标题
非正交广义Wannier函数赝势平面波法
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
M. Payne
中科院分区：
文献类型：
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作者：
Chris;A. Mostofi;P. Haynes;O. Diéguez;M. Payne
我们提出了一个新的平面波赝势方法的绝缘体。这种新的方法使我们能够直接求解“非正交广义Wannier函数”，而不是扩展的布洛赫状态来执行密度泛函计算。我们概述了我们的方法所依据的理论，并在各种系统上进行了测试计算。与标准平面波程序的比较表明，它们是等价的。除了通常的优点，平面波的方法，如适用于任何晶格对称性和高精度，我们的方法也受益于本地化的性质，我们的功能在真实的空间。我们所有的功能的本地化，极大地方便了我们的方法的线性标度计划或晶体绝缘体的电极化计算的未来扩展。
We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for “nonorthogonal generalized Wannier functions” rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results with a standard plane-wave code shows that they are equivalent. Apart from the usual advantages of the plane-wave approach such as the applicability to any lattice symmetry and the high accuracy, our method also benefits from the localization properties of our functions in real space. The localization of all our functions greatly facilitates the future extension of our method to linear-scaling schemes or calculations of the electric polarization of crystalline insulators.