Convergence improvement for coupled-cluster calculations

N. S. Mosyagin, E. Eliav, U. Kaldor

Research output: Contribution to journalArticlepeer-review

Abstract

Convergence problems in coupled-cluster iterations are discussed, and a new iteration scheme is proposed. Whereas the Jacobi method inverts only the diagonal part of the large matrix of equation coefficients, we invert a matrix which also includes a relatively small number of off-diagonal coefficients, selected according to the excitation amplitudes undergoing the largest change in the coupled-cluster iteration. A test case shows that the new inversion of partial matrix (IPM) method gives much better convergence than the straightforward Jacobi-type scheme or such well known convergence aids as the reduced linear equations or direct inversion in iterative subspace methods.

Original languageEnglish
Pages (from-to)339-343
Number of pages5
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume34
Issue number3
DOIs
StatePublished - 14 Feb 2001

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