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This paper explores the cluster mean field (cMF) method and its extensions—perturbation theory (cPT) and coupled cluster (cCC) methods—tailored for fermionic systems, emphasizing the impact of fermionic commutation rules on computational techniques. The authors apply these methods to the Hubbard model and selected conjugated molecules, showcasing their effectiveness in capturing electronic correlations. Key results indicate that cluster methods outperform traditional CAS-SCF approaches in specific scenarios, highlighting their potential for more accurate modeling of fermionic systems.
Cluster methods can significantly enhance the accuracy of fermionic system modeling, outperforming conventional CAS-SCF techniques in critical applications.
We present the cluster mean field(cMF) and its extensions into perturbation theory(cPT) and coupled cluster(cCC) methods for fermionic systems. We discuss how the commutation rules for fermionic systems modifies the method as well as other computational details. We then perform calculations on the Hubbard model and a few select conjugated molecules to demonstrate the efficacy of the method. We will also use these examples to compare cluster methods to CAS-SCF.