粒子-粒子无规相近似关联能与梯形耦合双折射的等价性
Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster-Double
摘要：
本文给出了粒子-粒子无规相近似（pp-RPA）和梯形耦合团簇双（ladder-CCD）关联能等价性的解析证明和数值演示。在pp-RPA方程稳定的假设下，这两种理论归结为相同的代数矩阵方程和相关能表达式。数值算例表明，当考虑反应能时，pp-RPA与对团簇单团簇和双团簇相比遗漏的关联能在很大程度上被抵消。这一理论联系将有利于今后基于已建立的耦合团簇理论的pp-RPA研究。
英文摘要：
We present an analytical proof and numerical demonstrations of the equivalence of the correlation energy from particle-particle random phase approximation (pp-RPA) and ladder-couple-cluster-doubles (ladder-CCD). These two theories reduce to the identical algebraic matrix equation and correlation energy expressions, under the assumption that the pp-RPA equation is stable. The numerical examples illustrate that the correlation energy missed by pp-RPA in comparison with couple-cluster single and double is largely canceled out when considering reaction energies. This theoretical connection will be beneficial to future pp-RPA studies based on the well established couple cluster theory.
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