【摘 要】
：
In refs. [1, 2], we proposed a modified electron gas approach(MEGA), with selfinteraction correction (SIC) and spin-parallel correlation correction (SPCC) to t
【机 构】
：
Department of Chemistry, Tsinghua University, Beijing 100084, China),Department of Chemistry, Tsingh
【出 处】
：
Chinese Science Bulletin
论文部分内容阅读
In refs. [1, 2], we proposed a modified electron gas approach(MEGA), with selfinteraction correction (SIC) and spin-parallel correlation correction (SPCC) to the local density approximation (LDA), to estimate correlation energies of many electron systems. It was found that MEGA gives correlation energies for many neutral atoms and molecules with quite low relative errors, 5% and 10% respectively. However, for the highly ionized atoms MEGA cannot give good results. This is due to the different gradient effects of such two cases. Based on the assumption that the Hartree-Fock (HF) limit includes all
We propose a modified electron gas approach (MEGA), with selfinteraction correction (SIC) and spin-parallel correlation correction (SPCC) to the local density approximation (LDA), to estimate correlation energies of many electron systems. It was found that MEGA gives correlation energies for many neutral atoms and molecules with quite low relative errors, 5% and 10% respectively. However, for the highly ionized atoms MEGA can not give good results. This is due to the different gradient effects of such two cases. Based on the assumption that the Hartree-Fock (HF) limit includes all
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