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关联反对称双电子对幂波函数。

Correlating the antisymmetrized geminal power wave function.

作者信息

Henderson Thomas M, Scuseria Gustavo E

机构信息

Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.

出版信息

J Chem Phys. 2020 Aug 28;153(8):084111. doi: 10.1063/5.0021144.

Abstract

Strong pairing correlations are responsible for superconductivity and off-diagonal long-range order in the two-particle density matrix. The antisymmetrized geminal power wave function was championed many years ago as the simplest model that can provide a reasonable qualitative description for these correlations without breaking number symmetry. The fact remains, however, that the antisymmetrized geminal power is not generally quantitatively accurate in all correlation regimes. In this work, we discuss how we might use this wave function as a reference state for a more sophisticated correlation technique such as configuration interaction, coupled cluster theory, or the random phase approximation.

摘要

强配对关联是超导性和两粒子密度矩阵中非对角长程有序的原因。反对称双电子幂波函数早在多年前就被视为最简单的模型,它能在不破坏数对称性的情况下对这些关联给出合理的定性描述。然而,事实仍然是,反对称双电子幂在所有关联区域通常在定量上并不准确。在这项工作中,我们讨论如何将这个波函数用作更复杂的关联技术(如组态相互作用、耦合簇理论或随机相位近似)的参考态。

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引用本文的文献

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Combining Strongly Orthogonal Geminals with Explicitly Correlated Corrections.
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