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

Autor:	Quintero-Monsebaiz, Raúl, Loos, Pierre-François
Rok vydání:	2023
Předmět:	Physics - Chemical Physics Condensed Matter - Materials Science Condensed Matter - Strongly Correlated Electrons Nuclear Theory
Zdroj:	AIP Advances 13, 085035 (2023)
Druh dokumentu:	Working Paper
DOI:	10.1063/5.0163846
Popis:	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. Comment: 15 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2306.01573 Zobrazit plný text záznamu View this record from Arxiv