论文标题
H2分子在颗粒孔随机相近似中的解离极限
Dissociation limit of the H2 molecule in the particle-hole random phase approximation
论文作者
论文摘要
在这项工作中，我们考虑了粒子孔随机相近似（PHRPA），即电子结构中相关能量的近似值，并表明H2分子的PHRPA能正确解离了。也就是说，随着氢原子被拉开，系统的PHRPA能量会收敛至单个氢原子的PHRPA能量的两倍。尽管H2系统的简单性，但H2的正确解离是密度功能近似的困难问题。作为结果的一部分，我们证明PHRPA相关能量是明确的。
In this work, we consider the particle-hole random phase approximation (phRPA), an approximation to the correlation energy in electronic structure, and show that the phRPA energy of the H2 molecule correctly dissociates. That is, as the hydrogen atoms are pulled apart, the phRPA energy of the system converges to twice the phRPA energy of a single hydrogen atom. Despite the simplicity of the H2 system, the correct dissociation of H2 is known to be a difficult problem for density functional approximations. As part of our result, we prove that the phRPA correlation energy is well-defined.
