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arXiv 1107.6007cond-mat.otherphysics.chem-ph
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有限基优化有效势的非解析性

Nonanalyticity of the optimized effective potential with finite basis sets

Nikitas I. Gidopoulos, Nektarios N. Lathiotakis

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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