A variety of approaches are presented for the computation of atomic and molecular correlation energies based on the Bethe–Salpeter equation in the framework of the adiabatic-connection fluctuation–dissipation theorem. The performance of the approaches is assessed by computing the total energies of the atoms H—Ne and the atomization energies of the high-accuracy extrapolated ab initio thermochemistry set of small molecules as well as by determining the bond lengths and harmonic vibrational frequencies of the metal monoxides MO with M=Ca—Zn.

中文翻译：

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Bethe–Salpeter原子和分子的相关能

在绝热连接波动耗散定理的框架内，提出了多种基于Bethe–Salpeter方程的原子和分子相关能的计算方法。通过计算原子H-Ne的总能量和小分子的高精度从头开始的热化学组的雾化能，以及通过确定金属的键长和谐波振动频率，来评估这些方法的性能M ＝ Ca-Zn的一氧化碳MO。