All-electron mixed-basis calculation with conjugated gradient method to optimize structure of copper clusters

Y. C. Bae; Kaoru Ohno; Yoshiyuki Kawazoe

doi:10.2320/matertrans1989.40.1205

All-electron mixed-basis calculation with conjugated gradient method to optimize structure of copper clusters

Y. C. Bae, Kaoru Ohno, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The all-electron mixed-basis calculation to optimize the structure of copper clusters is implemented by conjugated gradient method. The method greatly improved the convergence of the electronic states of the cluster compared to the steepest descent method.

Original language	English
Pages (from-to)	1205-1208
Number of pages	4
Journal	Materials Transactions, JIM
Volume	40
Issue number	11
DOIs	https://doi.org/10.2320/matertrans1989.40.1205
Publication status	Published - 1999

ASJC Scopus subject areas

Engineering(all)

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title = "All-electron mixed-basis calculation with conjugated gradient method to optimize structure of copper clusters",

abstract = "The all-electron mixed-basis calculation to optimize the structure of copper clusters is implemented by conjugated gradient method. The method greatly improved the convergence of the electronic states of the cluster compared to the steepest descent method.",

author = "Bae, {Y. C.} and Kaoru Ohno and Yoshiyuki Kawazoe",

year = "1999",

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AU - Bae, Y. C.

AU - Ohno, Kaoru

AU - Kawazoe, Yoshiyuki

PY - 1999

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N2 - The all-electron mixed-basis calculation to optimize the structure of copper clusters is implemented by conjugated gradient method. The method greatly improved the convergence of the electronic states of the cluster compared to the steepest descent method.

AB - The all-electron mixed-basis calculation to optimize the structure of copper clusters is implemented by conjugated gradient method. The method greatly improved the convergence of the electronic states of the cluster compared to the steepest descent method.

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