Pseudopotential generation.
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 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.
Cao
Yi-Gang
YG
Department of Physics, Zhejiang University, Hangzhou 310027, China. ygcao@css.zju.edu.cn
Jiao
Zheng-Kuan
ZK
Feng
Shang-Shen
SS
D001729:Bismuth / Q000737:chemistry*; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods*; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
D001729:Bismuth