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Journal of Zhejiang University SCIENCE A 2003 Vol.4 No.2 P.207-213

http://doi.org/10.1631/jzus.2003.0207


Pseudopotential generation


Author(s):  CAO Yi-gang, JIAO Zheng-kuan, FENG Shang-shen

Affiliation(s):  Department of Physics, Zhejiang University, Hangzhou 310027, China; more

Corresponding email(s):   ygcao@css.zju.edu.cn

Key Words:  Pseudopotential, Norm conservation


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CAO Yi-gang, JIAO Zheng-kuan, FENG Shang-shen. Pseudopotential generation[J]. Journal of Zhejiang University Science A, 2003, 4(2): 207-213.

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Abstract: 
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 Schl¨ter)-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.

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