论文标题
多体GW和伯特 - 盐方程的氢分子光谱
Hydrogen molecule spectrum by many-body GW and Bethe-Salpeter equation
论文作者
论文摘要
我们根据氢分子h $ _2 $接地状态和激发谱的精确溶液基准检查AB INTIL GW近似和Bethe-Salpeter方程（BSE）多体方法学，以及与构型相互作用（CI）和时间相关的Hartree-Hartree-fock方法相比。对所有状态进行了比较，我们可以从激波函数的对称性中明确识别。在均衡距离$ r = 1.4 \，A_0 $下，GW+BSE能量水平与确切的结果非常吻合，精度为0.1〜0.2 eV。 GW+BSE电位 - 能量曲线也与CI一致，确切的结果最高为$ 2.3 \，A_0 $。由于基态的不稳定，该解决方案不再存在超过$ 3.0 \，a_0 $（单圈的$ 4.3 \，A_0 $）。我们试图通过重新归一化的随机相近似（R-RPA）来改善GW参考接地状态，但这并不能解决问题。
We check the ab initio GW approximation and Bethe-Salpeter equation (BSE) many-body methodology against the exact solution benchmark of the hydrogen molecule H$_2$ ground state and excitation spectrum, and in comparison with the configuration interaction (CI) and time-dependent Hartree-Fock methods. The comparison is made on all the states we could unambiguously identify from the excitonic wave functions' symmetry. At the equilibrium distance $R = 1.4 \, a_0$, the GW+BSE energy levels are in good agreement with the exact results, with an accuracy of 0.1~0.2 eV. GW+BSE potential-energy curves are also in good agreement with the CI and the exact result up to $2.3 \, a_0$. The solution no longer exists beyond $3.0 \, a_0$ for triplets ($4.3 \, a_0$ for singlets) due to instability of the ground state. We tried to improve the GW reference ground state by a renormalized random-phase approximation (r-RPA), but this did not solve the problem.
