All-Electron Mixed-Basis Calculation to Optimize Structures of Vanadium Clusters

Young-Cho Bae; Hiroki Osanai; Kaoru Ohno; Marcel Sluiter; Yoshiyuki Kawazoe

doi:10.2320/matertrans.42.432

Young-Cho Bae, Hiroki Osanai, Kaoru Ohno, Marcel Sluiter, Yoshiyuki Kawazoe

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Keywords: ab initio, Steepest Descent Method, electronic-structure, electronic states, micro cluster

JOURNAL FREE ACCESS

2001 Volume 42 Issue 3 Pages 432-434

DOI https://doi.org/10.2320/matertrans.42.432

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Abstract

As a powerful ab initio method for systems with transition metal elements, all-electron mixed-basis approach which uses both plane waves and atomic orbitals as basis functions is tested to optimize structures of vanadium clusters. A good agreement with several previous calculations is obtained for V₂ and V₄.

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