dorsal/arxiv
View SchemaConvergence improvement for coupled cluster calculations
| Authors | N. Mosyagin, E. Eliav, U. Kaldor |
|---|---|
| Categories | |
| ArXiv ID | physics/0009060 |
| URL | https://arxiv.org/abs/physics/0009060 |
| DOI | 10.1088/0953-4075/34/3/311 |
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 IPM (inversion of partial matrix) 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.
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"abstract": "Convergence problems in coupled-cluster iterations are discussed, and a new\niteration scheme is proposed. Whereas the Jacobi method inverts only the\ndiagonal part of the large matrix of equation coefficients, we invert a matrix\nwhich also includes a relatively small number of off-diagonal coefficients,\nselected according to the excitation amplitudes undergoing the largest change\nin the coupled cluster iteration. A test case shows that the new IPM (inversion\nof partial matrix) method gives much better convergence than the\nstraightforward Jacobi-type scheme or such well-known convergence aids as the\nreduced linear equations or direct inversion in iterative subspace methods.",
"arxiv_id": "physics/0009060",
"authors": [
"N. Mosyagin",
"E. Eliav",
"U. Kaldor"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1088/0953-4075/34/3/311",
"title": "Convergence improvement for coupled cluster calculations",
"url": "https://arxiv.org/abs/physics/0009060"
},
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