轨道比交换势的纯反演方法
Depurated Inversion Method for Orbital-Specific Exchange Potentials
摘要：
这项工作提出了交换势的特定轨道计算反转Hartree-Fock波函数。这是通过使用净化反演方法实现的。该方法的基本思想是将Hartree-Fock轨道和本征值代入Kohn-Sham方程。通过反演得到了相应的有效势。对反电势进行进一步的处理，这种净化是一种细致的优化，既消除了极点，又保证了适当边界条件的满足。本文所发展的方法不限于基态或无节轨道，适用于各种原子。作为一个例子，计算了惰性气体的交换势和氮的低组态的依赖项轨道。该方法允许再现输入能量和波函数具有显着的准确度。
英文摘要：
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of Hartree-Fock orbitals and eigenvalues into the Kohn-Sham equation. Through inversion, the corresponding effective potentials were obtained. Further treatment of the inverted potential should be carried on. The depuration is a careful optimization which eliminates the poles and also ensures the fullfilment of the appropriate boundary conditions. The procedure developed here is not restricted to the ground state or to a nodeless orbital and is applicable to all kinds of atoms. As an example, exchange potentials for noble gases and term-dependent orbitals of the lower configuration of Nitrogen are calculated. The method allows to reproduce the input energies and wavefunctions with a remarkable degree of accuracy.
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