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

Y. C. Bae; H. Osanai; K. Ohno; M. Sluiter; Y. Kawazoe

doi:10.2320/matertrans.42.432

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

Y. C. Bae, H. Osanai, K. Ohno, M. Sluiter, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Tohoku University

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

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	432-434
Number of pages	3
Journal	Materials Transactions
Volume	42
Issue number	3
DOIs	https://doi.org/10.2320/matertrans.42.432
Publication status	Published - 2001

Keywords

Ab initio
Electronic states
Electronic-structure
Micro cluster
Steepest Descent Method

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10.2320/matertrans.42.432

Cite this

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title = "All-electron mixed-basis calculation to optimize structures of vanadium clusters",

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.",

keywords = "Ab initio, Electronic states, Electronic-structure, Micro cluster, Steepest Descent Method",

author = "Bae, {Y. C.} and H. Osanai and K. Ohno and M. Sluiter and Y. Kawazoe",

year = "2001",

doi = "10.2320/matertrans.42.432",

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pages = "432--434",

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T1 - All-electron mixed-basis calculation to optimize structures of vanadium clusters

AU - Bae, Y. C.

AU - Osanai, H.

AU - Ohno, K.

AU - Sluiter, M.

AU - Kawazoe, Y.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

KW - Ab initio

KW - Electronic states

KW - Electronic-structure

KW - Micro cluster

KW - Steepest Descent Method

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DO - 10.2320/matertrans.42.432

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JO - Materials Transactions

JF - Materials Transactions

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ER -

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

Abstract

Keywords

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