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Geminal Replacement Models Based on AGP
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DOI：10.1021/acs.jctc.0c00807.png)
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Abstract
En 中文
The antisymmetrized geminal power (AGP) wave function has a long history and is known by different names in various chemical and physical problems. There has been recent interest in using AGP as a starting point for strongly correlated electrons. Here, we show that in a seniority-conserving regime, different AGP-based correlator representations based on generators of the algebra, killing operators, and geminal replacement operators are all equivalent. We implement one representation that uses number operators as correlators and has linearly independent curvilinear metrics to distinguish the regions of Hilbert space. This correlation method called J-CI provides excellent accuracy in energies when applied to the pairing Hamiltonian.
Keywords:
TENSOR DECOMPOSITIONS
DENSITY-MATRICES
WAVE-FUNCTIONS
MOLECULES
PRODUCT
NUMBER
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