Quasipinning and selection rules for excitations in atoms and molecules
Quasipinning and selection rules for excitations in atoms and molecules
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原子和分子激发的准钉扎和选择规则
DOI：
10.1103/physreva.92.012512
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发表时间：
2014
影响因子：
2.9
通讯作者：
M. Springborg
中科院分区：
文献类型：
--
作者：
C. L. Benavides;M. Springborg
泡利假设解释原子和分子的电子结构，不相容原理建立了费米子自然占有数{ni}的上限为1。最近的纯N-可表示性问题的分析提供了一组广泛的不等式的{ni}，导致这些数字的约束。这对约化密度矩阵泛函理论有很强的潜在影响，因为我们知道it. In这项工作中，我们继续我们的研究性质，这些不平等的一些原子和分子系统。结果表明，（准）饱和，其中一些导致的选择规则的优势配置配置的配置相互作用的扩展，在有利的情况下，提供的手段，显着降低其计算要求。
Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for fermionic natural occupation numbers {ni}. A recent analysis of the pure N-representability problem provides a wide set of inequalities for the {ni}, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study of the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some of them leads to selection rules for the dominant configurations in configuration interaction expansions, in favorable cases providing means for significantly reducing their computational requirements.