Solving Coupled Cluster Equations by the Newton Krylov Method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00538055" target="_blank" >RIV/61388955:_____/20:00538055 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0315879" target="_blank" >http://hdl.handle.net/11104/0315879</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3389/fchem.2020.590184" target="_blank" >10.3389/fchem.2020.590184</a>
Alternative languages
Result language
angličtina
Original language name
Solving Coupled Cluster Equations by the Newton Krylov Method
Original language description
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 iterative method such as the Generalized Minimum Residual (GMRES) method, is carried out through a finite difference approximation, and requires an additional residual evaluation. The overall cost of the method is determined by the sum of the inner Krylov and outer Newton iterations. We discuss the termination criterion used for the inner iteration and show how to apply pre-conditioners to accelerate convergence. We will also examine the use of regularization technique to improve the stability of convergence and compare the method with the widely used direct inversion of iterative subspace (DIIS) methods through numerical examples.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GJ19-13126Y" target="_blank" >GJ19-13126Y: Deep learning for strongly correlated systems in quantum chemistry</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Frontiers in Chemistry
ISSN
2296-2646
e-ISSN
—
Volume of the periodical
8
Issue of the periodical within the volume
DEC 2020
Country of publishing house
CH - SWITZERLAND
Number of pages
9
Pages from-to
590184
UT code for WoS article
000601263300001
EID of the result in the Scopus database
2-s2.0-85098203162