Pseudopotential generation |
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| Authors: | Email author" target="_blank">Cao?Yi-gang?Email author Jiao?Zheng-kuan Feng?Shang-shen |
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| Institution: | (1) Department of Physics, Zhejiang University, 310027 Hangzhou, China;(2) Department of Physics, Taizhou College, 317000 Linhai, 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 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 calculatedab initio quantum chemical result.
Project supported by the Ministry of Science and Technology of China (NKBRSF-G19990646), the Postdoctoral Science Foundation
of China, and the Scientific Research Foundation of State Education Ministry for Returned Overseas Chinese Scholars |
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| Keywords: | Pseudopotential Norm conservation |
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