Pseudopotential generation

摘要

Different classes of first-principle pseudopotentials are compared and various schemes for pseudo-potential generation based on norm conservation are discussed in this paper. BHS ( Bachelet, Hamann, and Schlueter)-scheme and V ( Vanderbilt)-modifications are used to derive the KB ( Kleinman and Bylander)-pseudopotentials and pseudo wave functions of bismuth. Quality test of pseudopotentials shows that no ghost states occur in the logarithmic derivatives of pseudo wave functions of Bismuth. The obtained bond length of bismuth dimer with this type of pseudopotentials is in good agreement with previous accurately calculated ab initio quantum chemical result.