A power series approximation in symmetry projected coupled cluster theory
The Journal of chemical physics(2022)
摘要
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. On the other hand, single-reference methods, such as configuration interaction or coupled cluster theory, can handle weakly correlated problems but cannot properly account for strong correlations. Ideally, we would like to combine these techniques in a symmetry-projected coupled cluster approach, but this is far from straightforward. In this work, we provide an alternative formulation to identify the so-called disentangled cluster operators, which arise when we combine these two methodological strands. Our formulation shows promising results for model systems and small molecules.
更多查看译文
关键词
Electronic Structure Calculations
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要