对称投影耦合团簇理论中的幂级数近似
A Power Series Approximation in Symmetry Projected Coupled Cluster Theory
摘要：
投影Hartree-Fock理论对许多强关联系统提供了精确的描述，但对弱关联系统却没有很好的描述。另一方面，单参考方法，如组态相互作用或耦合集团理论可以处理弱相关的问题，但不能正确地解释强相关性。理想情况下，我们希望将这些方法结合到一个简单的耦合集群方法中，但这远非简单。在这项工作中，我们提供了一个替代配方，以确定所谓的解开集群运营商时，我们结合这两种方法链。我们的配方模型系统和小分子显示有前途的结果。
英文摘要：
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 approaches 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
