有限基优化有效势的非解析性
Nonanalyticity of the optimized effective potential with finite basis sets
摘要:
我们证明了有限基优化有效势(OEP)方程具有未知的奇异性,在连续性的基础上,我们得到了新的有限基优化有效势方程,它确定了任意轨道和任意足够大的势基组的OEP,并通过矩阵求逆得到了解析解.
英文摘要:
We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior.Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and any large enough potential basis sets and which adopt an analytic solution via matrix-inversion.
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