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Solving Coupled Cluster Equations by the Newton Krylov Method

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vector, which is required in each step of a Krylov iter...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Yang, Chao, Brabec, Jiri, Veis, Libor, Williams-Young, David B., Kowalski, Karol
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7758425/
https://ncbi.nlm.nih.gov/pubmed/33363108
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.590184
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