Analysis of two-orbital correlations in wave functions restricted to electron-pair states

Boguslawski, K. and Tecmer, P. and Legeza, Örs (2016) Analysis of two-orbital correlations in wave functions restricted to electron-pair states. PHYSICAL REVIEW B, 94 (15). ISSN 2469-9950

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Abstract

Wavefunctions constructed from electron-pair states can accurately model strong electron corre- lation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of electron correlation effects that can be captured by wave- functions restricted to electron-pair states. We focus on the Antisymmetric Product of 1-reference orbital Geminal (AP1roG) method combined with an orbital optimization protocol presented in [Phys. Rev. B, 89, 201106(R), 2014] whose performance is assessed against electronic structures obtained form DMRG reference data. Our numerical analysis covers model systems for strong cor- relation: the one-dimensional Hubbard model with periodic boundary condition as well as metallic and molecular hydrogen rings. Specifically, the accuracy of AP1roG is benchmarked using the single-orbital entropy, the orbital-pair mutual information as well as the eigenvalue spectrum of the one-orbital and two-orbital reduced density matrices. Our study indicates that contributions from singly occupied states become important in the strong correlation regime which highlights the limitations of the AP1roG method. Furthermore, we examine the effect of orbital rotations within the AP1roG model on correlations between orbital pairs.

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