Pseudo potentials

'TM' below the symbol means that the pseudo potentials were generated by the TM schemes. 'PCC' below the symbol means that the pseudo potentials were generated under the partial core correction.



• Ne_TM.vps

• Ne_TM_PCC.vps

Pseudo atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes five radial parts for each angular momentum quantum number l (=0,1,2,3).



• Ne5.0.pao

• Ne6.0.pao

• Ne7.0.pao

• Ne8.0.pao

Convergence properties with respect to basis sets

Figures (a) and (b) show the convergence properties of the total energy and the equilibrium bond length for a neon molecule, which are calculated using the basis sets in the database, respectively. The energy cutoff of 343 (Ryd) was used in the numerical integrations and the solution of Poisson's equations. The pseudo potential used in these calculations was Ne_TM.vps which is stored in the vps database. The local density approximation (LDA) was used for the exchange-correlation interaction.