Stability conditions for the coupled cluster equations

Péter Szakács, P. Surján

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The coupled cluster (CC) equations are studied from the point of view of the stability of their solution. The nonlinear nature of these equations may lead to undesired iteration properties including chaotic solutions. Iterations of various types (convergent, oscillatory, chaotic or divergent) are identified by the eigenvalues of the stability (Jacobi) matrix at the fixed points. Explicit (orbital) form of the stability matrix is obtained for the CCSD case, and the various iteration domains are investigated as a function of the control (damping) parameter of the CC iteration. The case of the BeH2 molecule at various nuclear arrangements is chosen as a numerical example.

Original languageEnglish
Pages (from-to)2045-2052
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number12 SPEC. ISS.
DOIs
Publication statusPublished - Oct 2008

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Stiffness matrix
iteration
Damping
Molecules
matrices
eigenvalues
damping
orbitals
molecules

Keywords

  • Coupled-cluster equations
  • Ljapunov exponents
  • Stability conditions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Stability conditions for the coupled cluster equations. / Szakács, Péter; Surján, P.

In: International Journal of Quantum Chemistry, Vol. 108, No. 12 SPEC. ISS., 10.2008, p. 2045-2052.

Research output: Contribution to journalArticle

Szakács, Péter ; Surján, P. / Stability conditions for the coupled cluster equations. In: International Journal of Quantum Chemistry. 2008 ; Vol. 108, No. 12 SPEC. ISS. pp. 2045-2052.
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