精确可解模型系统三种自相互作用修正的比较
Comparison of three different self-interaction corrections for an exactly solvable model system
摘要：
本文系统地比较了Perdew-Zunger、Lundin-Eriksson和扩展Fermi-Amaldi三种近似自相互作用修正（SIC）对已知精确多体解和精确局域密度近似（LDA）的模型哈密顿量的影响。对于这三个建议中的每一个，我们只比较其实现的潜力，只为能源，即，SIC能量的LDA后评估），对它们都没有影响，即，标准LDA计算）和两者。每个产生的10排列的方法被应用到420哈伯德链不同的大小，粒子数和相互作用强度。对所得数据集的统计分析揭示了各种趋势，并可评估每种方法的绩效。总的来说，但不是在每个个案中，一个后LDA的Perdew-Zunger SIC应用出现作为建议的方法。
英文摘要：
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact local-density approximation (LDA) are known. For each of the three proposals we compare its implementation only for the potential, only for the energy, i.e., a post-LDA evaluation of the SIC energy), to none of them, i.e., a standard LDA calculation) and to both. Each of the resulting 10 permutations of methodologies is applied to 420 Hubbard chains differing in size, particle number and interaction strength. A statistical analysis of the resulting data set reveals trends and permits to assess the performance of each methodology. Overall, but not in each individual case, a post-LDA application of Perdew-Zunger SIC emerges as the recommended methodology.
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