Separable dual-space Gaussian pseudopotentials
Separable dual-space Gaussian pseudopotentials
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DOI：
10.1103/physrevb.54.1703
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发表时间：
1996-07-15
影响因子：
3.7
通讯作者：
Hutter, J
中科院分区：
文献类型：
--
作者：
Goedecker, S;Teter, M;Hutter, J
我们提出的赝势系数的周期表的前两行，赝势是一种解析形式，给出了最佳的效率，在使用平面波作为基组的数值计算。最多需要七个系数来确定它的解析形式。它是可分的，并且在真实的和傅立叶空间中都具有最佳的衰减特性。由于这个性质，赝势的非局部部分应用于波函数可以有效地在真实的空间的网格上进行。真实的空间积分对于大型系统比傅立叶空间中的普通乘法快得多，因为它只显示相对于系统大小的二次缩放。我们系统地验证了这些赝势的高精度广泛的原子和分子的测试计算。
We present pseudopotential coefficients for the first two rows of the Periodic Table, The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set. At most, seven coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudopotential to a wave function can be done efficiently on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space, since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudopotentials by extensive atomic and molecular test calculations.