论文标题
电子结构计算，以精确的假脉和插值小波计算
Electronic Structure Calculation with the Exact Pseudopotential and Interpolating Wavelet Basis
论文作者
论文摘要
电子结构计算大多是使用库仑电势奇异性的基准组进行的，例如Sto或Contracted GTO。对于其他基础或重型元素，假势可能是一种实际替代方案。在这里，我们介绍了精确的假势（EPP），以去除库仑奇异性，并用插值波集对小原子的轨道进行测试。我们将EPP应用于Galerkin方法，其基集由Deslauriers组成 - 半无限的真实间隔上的dubuc缩放函数。我们通过计算氢原子1s，2s和2p轨道以及氦原子配置来演示EPP - galerkin方法S} $。我们将方法与普通的插值小波Galerkin方法（OIW- galerkin）进行比较，通过排除基础上原点位于原点的缩放函数来处理核的奇异性。我们还比较了我们的方法的性能，即有限差异方法，这是球形原子的另一种实用方法。我们发现EPP - galerkin方法的准确性比上述两种方法更好。
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative. Here, we introduce the exact pseudopotential (EPP) to remove the Coulomb singularity and test it for orbitals of small atoms with the interpolating wave basis set. We apply EPP to the Galerkin method with a basis set consisting of Deslauriers--Dubuc scaling functions on the half-infinite real interval. We demonstrate the EPP--Galerkin method by computing the hydrogen atom 1s, 2s, and 2p orbitals and helium atom configurations $\mathrm{He\;1s^2}$, $\mathrm{He\;1s2s\;{}^1 S}$, and $\mathrm{He\;1s2s\;{}^3 S}$. We compare the method to the ordinary interpolating wavelet Galerkin method (OIW--Galerkin) handling the singularity at the nucleus by excluding the scaling function located at the origin from the basis. We also compare the performance of our approach to that of finite--difference approach, which is another practical method for spherical atoms. We find the accuracy of the EPP--Galerkin method better than both of the above mentioned methods.
