All-electron mixed-basis calculation to optimize structures of vanadium clusters

Authors
Bae, YC Osanai, H Ohno, K Sluiter, M Kawazoe, Y
Citation
Yc. Bae et al., All-electron mixed-basis calculation to optimize structures of vanadium clusters, MATER TRANS, 42(3), 2001, pp. 432-434
Citations number
16
Categorie Soggetti
Material Science & Engineering
Journal title
MATERIALS TRANSACTIONS
ISSN journal
13459678 → ACNP
Volume
42
Issue
3
Year of publication
2001
Pages
432 - 434
Database
ISI
SICI code
1345-9678(200103)42:3<432:AMCTOS>2.0.ZU;2-F
Abstract
As a powerful ab initio method Tor systems with transition metal elements, all-electron mixed-basis approach which uses both plane waves and atomic or bitals as basis functions is tested to optimize structures of vanadium clus ters. A good agreement with several previous calculations is obtained for V -2 and V-4.