Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, D-76049 Karlsruhe, Germany.
Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, D-76021 Karlsruhe, Germany.
J Chem Phys. 2018 Oct 14;149(14):144106. doi: 10.1063/1.5047030.
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 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.
本文提出了多种基于绝热连接涨落耗散定理的 Bethe-Salpeter 方程来计算原子和分子相关能量的方法。通过计算原子 H-Ne 的总能量和高精度外推的小分子热化学集合的离解能，以及确定 MO（M=Ca-Zn）金属单氧化物的键长和调和振动频率，评估了这些方法的性能。
