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Physics > Chemical Physics

arXiv:2306.01573 (physics)
[Submitted on 2 Jun 2023 (v1), last revised 28 Aug 2023 (this version, v2)]

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

Authors:Raúl Quintero-Monsebaiz, Pierre-François Loos
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Abstract: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 \textsc{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.
Comments: 15 pages, 2 figures
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el); Nuclear Theory (nucl-th)
Cite as: arXiv:2306.01573 [physics.chem-ph]
  (or arXiv:2306.01573v2 [physics.chem-ph] for this version)
  https://doi.org/10.48550/arXiv.2306.01573
Journal reference: AIP Advances 13, 085035 (2023)
Related DOI: https://doi.org/10.1063/5.0163846

Submission history

From: Pierre-François Loos Dr [view email]
[v1] Fri, 2 Jun 2023 14:38:39 UTC (291 KB)
[v2] Mon, 28 Aug 2023 20:57:41 UTC (295 KB)
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