Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.
J Comput Chem
; 37(12): 1059-67, 2016 May 05.
Article
em En
| MEDLINE
| ID: mdl-26804120
ABSTRACT
We present an algorithm for reducing the computational work involved in coupled-cluster (CC) calculations by sparsifying the amplitude correction within a CC amplitude update procedure. We provide a theoretical justification for this approach, which is based on the convergence theory of inexact Newton iterations. We demonstrate by numerical examples that, in the simplest case of the CCD equations, we can sparsify the amplitude correction by setting, on average, roughly 90% nonzero elements to zeros without a major effect on the convergence of the inexact Newton iterations.
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MEDLINE
Tipo de estudo:
Health_economic_evaluation
/
Prognostic_studies
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article