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PubMed · 12659236

Pseudopotential generation.

Yi-Gang Cao·Zheng-Kuan Jiao·Shang-Shen Feng
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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 calculated ab initio quantum chemical result.

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BismuthComputer SimulationCrystallographyElectronsModels, ChemicalModels, MolecularModels, TheoreticalMolecular StructureQuantum TheorySurface PropertiesThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov't

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Yi-Gang Cao, Zheng-Kuan Jiao, Shang-Shen Feng. Pseudopotential generation.. https://doi.org/10.1631/jzus.2003.0207

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