A Database for Norm-Conserving Pseudopotential (NCPS2K): Application to Rare Gas Atoms

抄録

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.