Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra System - Archive ouverte HAL
Article Dans Une Revue AIP Advances Année : 2023

Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra System

Résumé

We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with MATHEMATICA, enables the generation of non-redundant strings of second-quantized operators that, after classification, are directly assigned to intermediate quantities used to construct the coupled-cluster (CC) effective Hamiltonian. We demonstrate the capabilities of the algorithm by computing the CC amplitude equations and various blocks of the equation-of-motion CC effective Hamiltonian. A comprehensive description of this four-step algorithm is provided alongside concrete examples.
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Dates et versions

hal-04116693 , version 1 (05-06-2023)

Identifiants

Citer

Raúl Quintero-Monsebaiz, Pierre-François Loos. Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra System. AIP Advances, 2023, 13 (8), pp.085035. ⟨10.1063/5.0163846⟩. ⟨hal-04116693⟩
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