Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-...Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-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 der ivatives 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 calculate d ab initio quantum chemical result.展开更多
文摘Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-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 der ivatives 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 calculate d ab initio quantum chemical result.