原子虛位勢的Ab Initio計算

Abstract

我們用ab initio self-consistent方法計算出每一個原子的基態電子密度,然後再利用基態電子密度得出原子的基態總能.我們利用基態電子密度為基礎,構造出原子中每個電子組態的波函數所相對應的虛波函數,最後求得虛波函數的虛位勢.

We calculate the ground-state electronic density of each atom by using ab initio self-consistent method, and then we obtain the total ground state energy of atoms from using the ground-state electronic density of each atom. We can use the ground-state electronic density of each atom to construct the pseudo wave function which corresponds to the wave function of valence states. In the end, we can obtain the pseudopotential of the pseudo wave function for each angular momentum.