Stability analysis of a double similarity transformed coupled cluster theory

In this paper, we have analyzed the time series associated with the iterative scheme of a double similarity transformed coupled cluster theory. The coupled iterative scheme to solve the ground state Schrödinger equation is cast as a multivariate time-discrete map, and the solutions show the universa...

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Veröffentlicht in:The Journal of chemical physics 2020-08, Vol.153 (8), p.084113-084113
Hauptverfasser: Agarawal, Valay, Chakraborty, Anish, Maitra, Rahul
Format: Artikel
Sprache:eng
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Zusammenfassung:In this paper, we have analyzed the time series associated with the iterative scheme of a double similarity transformed coupled cluster theory. The coupled iterative scheme to solve the ground state Schrödinger equation is cast as a multivariate time-discrete map, and the solutions show the universal Feigenbaum dynamics. Using recurrence analysis, it is shown that the dynamics of the iterative process is dictated by a small subgroup of cluster operators, mostly those involving chemically active orbitals, whereas all other cluster operators with smaller amplitudes are enslaved. Using synergetics, we will indicate how the master-slave dynamics can suitably be exploited to develop a novel coupled-cluster algorithm in a much reduced dimension.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0018383