Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation

Abstract

A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster operators in binary representations. A full coupled-cluster reduction that is capable of providing very accurate solutions of the many-body Schrödinger equation is then initiated employing screenings to the projection manifold and commutator operations. The projection manifold is iteratively updated through the single commutators $⟨\kappa |[\hat{H},\hat{T}]|0⟩$ comprised of the primary clusters ${\hat{T}}_{\lambda }$ with substantial contribution to the connectivity. The operation of the commutators is further reduced by introducing a correction, taking into account the so-called exclusion principle violating terms, that provides fast and near-variational convergence in many cases.

arXiv comment5 pages, 3 figures, and 2 tables

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