论文标题

基于AGP的Geminal替换模型

Geminal replacement models based on AGP

论文作者

Dutta, Rishab, Henderson, Thomas M., Scuseria, Gustavo E.

论文摘要

反对称的Geminal Power(AGP)波函数具有悠久的历史,并且在各种化学和物理问题中以不同的名称而闻名。最近,人们对使用AGP作为密切相关的电子的起点引起了人们的兴趣。在这里,我们表明,基于代数的发电机,杀戮操作员和Geminal替换运算符的基于AGP的不同相关器表示,不同的基于AGP的相关器表示。我们实施一种使用数字运算符作为相关器的表示形式,并具有线性独立的曲线指标来区分希尔伯特空间的区域。当应用于哈密顿配对时,这种称为J-CI的相关方法可在能量上具有出色的精度。

The antisymmetrized geminal power (AGP) wavefunction 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.

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