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

Authors
Bae, YC Ohno, K Kawazoe, Y
Citation
Yc. Bae et al., All-electron mixed-basis calculation with conjugated gradient method to optimize structure of copper clusters, MATER T JIM, 40(11), 1999, pp. 1205-1208
Citations number
18
Categorie Soggetti
Metallurgy
Journal title
MATERIALS TRANSACTIONS JIM
ISSN journal
09161821 → ACNP
Volume
40
Issue
11
Year of publication
1999
Pages
1205 - 1208
Database
ISI
SICI code
0916-1821(199911)40:11<1205:AMCWCG>2.0.ZU;2-V
Abstract
In this paper, we implement the conjugate gradient method in the all-electr on mixed-basis approach. The convergence of the electronic states is greatl y improved by using the conjugate gradient method compared to the steepest descent method. We show a result for the case of Cu-4.