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 -