Nonanalyticity of the optimized effective potential with finite basis sets
Nonanalyticity of the optimized effective potential with finite basis sets
复制标题
有限基组优化有效势的非解析性
DOI：
10.1103/physreva.85.052508
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发表时间：
2011
影响因子：
2.9
通讯作者：
N. Lathiotakis
中科院分区：
文献类型：
--
作者：
N. Gidopoulos;N. Lathiotakis
我们证明了有限基优化有效势（OEP）方程表现出以前未知的奇异行为。为了保证连续性，我们推导了新的性能良好的有限基集OEP方程，该方程确定了任何轨道和任何足够大的势基集的OEP，并通过矩阵反演采用解析解。
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.