由配对矩阵涨落和粒子-粒子无规相近似计算交换关联能
Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation
摘要：
我们制定了一个绝热连接的交换相关能的配对矩阵涨落。这种联系为基于配对相互作用的密度泛函近似开辟了新的渠道。即使是最简单的近似配对矩阵波动，粒子-粒子随机相位近似（pp-RPA），有一些非常理想的属性。它没有离域误差与分数电荷系统的近线性能量行为，描述范德华相互作用类似，热力学性质显着优于粒子-空穴RPA，并消除了静态相关误差的单键系统。最重要的是，pp-RPA是第一个已知的功能，有一个明确的和封闭的形式依赖于占用和未占用的轨道，并捕捉在强相关系统的能量导数不连续。这些发现说明了在密度泛函框架内包括配对相互作用的潜力。
英文摘要：
We formulate an adiabatic connection for the exchange-correlation energy in terms of pairing matrix fluctuation. This connection opens new channels for density functional approximations based on pairing interactions. Even the simplest approximation to the pairing matrix fluctuation, the particle-particle Random Phase Approximation (pp-RPA), has some highly desirable properties. It has no delocalization error with a nearly linear energy behavior for systems with fractional charges, describes van der Waals interactions similarly and thermodynamic properties significantly better than particle-hole RPA, and eliminates static correlation error for single-bond systems. Most significantly, the pp-RPA is the first known functional that has an explicit and closed-form dependence on the occupied and unoccupied orbitals and captures the energy derivative discontinuity in strongly correlated systems. These findings illlustrate the potential of including pairing interactions within a density functional framework.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
