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ZJUS-A
Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering)  2003, Vol. 4 Issue (2): 207-213    DOI: 10.1631/jzus.2003.0207
Applied Physics & Mathematics     
Pseudopotential generation
CAO Yi-gang, JIAO Zheng-kuan, FENG Shang-shen
Department of Physics, Zhejiang University, Hangzhou 310027, China; Department of Physics, Taizhou College, Linhai 317000, China
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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.

Key words： Pseudopotential      Norm conservation     
Received: 16 November 2001     
CLC:  O511  
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CAO Yi-gang
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FENG Shang-shen
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CAO Yi-gang, JIAO Zheng-kuan, FENG Shang-shen. Pseudopotential generation. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 2003, 4(2): 207-213.

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http://www.zjujournals.com/xueshu/zjus-a/10.1631/jzus.2003.0207     OR     http://www.zjujournals.com/xueshu/zjus-a/Y2003/V4/I2/207

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