Abstract for Trans. of MRS-J

All-Electron Mixed-Basis Calculation to Optimize Structures and Electronic Properties of Vanadium Micro Clusters

Y. C. Bae, H. Osanai, K. Ohno^*, M. Sluiter^** and Y. Kawazoe^**
CODEC Co., Ltd.
^* Department of Physics, Faculty of Engineering, Yokohama National University
^** Institute for Materials Research, Tohoku University

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.