Janesko Benjamin G, Henderson Thomas M, Scuseria Gustavo E
Department of Chemistry, Rice University, Houston, Texas 77005, USA.
J Chem Phys. 2009 Feb 28;130(8):081105. doi: 10.1063/1.3090814.
We recently demonstrated a connection between the random phase approximation (RPA) and coupled cluster theory [G. E. Scuseria et al., J. Chem. Phys. 129, 231101 (2008)]. Based on this result, we here propose and test a simple scheme for introducing long-range RPA correlation into density functional theory. Our method provides good thermochemical results and models van der Waals interactions accurately.
我们最近证明了随机相位近似（RPA）与耦合簇理论之间的联系[G. E. 斯库塞里亚等人，《化学物理杂志》129, 231101 (2008)]。基于这一结果，我们在此提出并测试一种将长程RPA关联引入密度泛函理论的简单方案。我们的方法给出了良好的热化学结果，并能准确地模拟范德华相互作用。
