TY - JOUR

T1 - Convergence improvement for coupled-cluster calculations

AU - Mosyagin, N. S.

AU - Eliav, E.

AU - Kaldor, U.

PY - 2001/2/14

Y1 - 2001/2/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0035249666&partnerID=8YFLogxK

U2 - 10.1088/0953-4075/34/3/311

DO - 10.1088/0953-4075/34/3/311

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AN - SCOPUS:0035249666

SN - 0953-4075

VL - 34

SP - 339

EP - 343

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

IS - 3

ER -