4.8 Article

Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories

期刊

PHYSICAL REVIEW LETTERS
卷 110, 期 22, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.110.226401

关键词

-

资金

  1. APART fellowship of the Austrian Academy of Sciences
  2. EPSRC

向作者/读者索取更多资源

We investigate the accuracy of a number of wave function based methods at the heart of quantum chemistry for metallic systems. Using the Hartree-Fock wave function as a reference, perturbative (Moller-Plesset) and coupled cluster theories are used to study the uniform electron gas model. Our findings suggest that nonperturbative coupled cluster theories are acceptable for modeling electronic interactions in metals while perturbative coupled cluster theories are not. Using screened interactions, we propose a simple modification to the widely used coupled cluster singles and doubles plus perturbative triples method that lifts the divergent behavior and is shown to give very accurate correlation energies for the homogeneous electron gas.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据