揭示电子自能与耦合团双元理论之间的关系。

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-09-09 DOI:10.1021/acs.jpca.5c03750

Christopher J. N. Coveney*,

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引用次数: 0

摘要

通过引入粒子-空穴-时间解耦的电子自能，导出了耦合双团（CCD）振幅方程。结果表明，基态相关能的表达式与耦合簇双重理论的表达式完全一致。我们在保持粒子-空穴可分离性的同时，通过耦合逆时自能贡献，证明了与电离势/电子亲和运动方程耦合簇双（IP/EA-EOM-CCD）特征值问题的关系。通过哈伯德二聚体的精确解证明了所建立的正式关系。

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Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory

We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground-state correlation energy that is exactly of the form obtained in coupled-cluster doubles theory. We demonstrate the relationship to the ionization potential/electron affinity equation-of-motion coupled-cluster doubles (IP/EA-EOM-CCD) eigenvalue problem by coupling the reverse-time self-energy contributions while maintaining particle-hole separability. The formal relationships established are demonstrated by exact solution of the Hubbard dimer.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.