Complementary version of fermion coupled coherent states method and gram-schmidt algorithm: Theory and applications for electronic states of H2 and H2+,Journal of Computational Chemistry

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Complementary version of fermion coupled coherent states method and gram-schmidt algorithm: Theory and applications for electronic states of H2 and H2+
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-12-18 , DOI: 10.1002/jcc.25133
Mohammadreza Eidi ₁ , Mohsen Vafaee ₁ , Mitra Rooein ₁

Affiliation

In our previous report, we introduced a new version of Fermion coupled coherent states method (FCCS) which was especially suited for simulating the first symmetric spatial electronic state of two‐electron systems. In this manuscript, we report a complementary version for FCCS method to simulate both of the first symmetric and antisymmetric spatial electronic states of two‐electron systems. Moreover, the Gram–Schmidt orthogonalization process is employed to reach the excited states of the system. We apply this FCCS method and the original coupled coherent state method to simulate the energy of different electronic states of H2 and H2+ , respectively. The results for the energy of computed electronic states of H2 and H2+ show a pretty good consistency with the exact values. © 2017 Wiley Periodicals, Inc.

中文翻译：

费米子耦合相干态法与克施密特算法的互补版本：H2和H2+电子态的理论与应用

在我们之前的报告中，我们介绍了一种新版本的费米子耦合相干态方法 (FCCS)，它特别适用于模拟双电子系统的第一个对称空间电子态。在这份手稿中，我们报告了 FCCS 方法的补充版本，用于模拟双电子系统的第一对称和反对称空间电子态。此外，采用 Gram-Schmidt 正交化过程来达到系统的激发态。我们应用这种 FCCS 方法和原始耦合相干态方法分别模拟 H2 和 H2+ 不同电子态的能量。计算出的 H2 和 H2+ 电子态能量的结果与精确值具有很好的一致性。© 2017 威利期刊公司。

更新日期：2017-12-18

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