MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
A Database for Norm-Conserving Pseudopotential (NCPS2K): Application to Rare Gas Atoms
Kazuaki Kobayashi
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2001 Volume 42 Issue 11 Pages 2153-2156

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Abstract

A norm-conserving pseudopotential database (NCPS95) and updated version NCPS97 have been available since 1995. NCPS97 has been updated to NCPS2K and will be distributed by CD-R media. In the updated version (NCPS2K), new numerical pseudopotential data for the rare gas atoms (He, Ne, Ar, Kr, Xe, Rn) and Ba and At have been prepared. In addition, some pseudopotentials in NCPS97 have been updated and retained. In this database, lattice properties and the absence of ghost bands in the electronic band structures are checked.

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© 2001 The Japan Institute of Metals and Materials
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