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A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

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Abstract

The characteristic features of model potentials, effective potentials and pseudopotentials are carefully investigated. Then we justify our choice to work only with hermitian pseudopotential operators, and we develop a general non-empirical method to determine atomic pseudopotentials. In view of their numerical use for molecular calculations, these pseudopotentials are cast into semi-local forms, and their parameters are obtained by a least-squares process; tables of parameter values are given for the two first rows of the periodic system.

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Authors and Affiliations

  1. Laboratoire de Physique Quantique, Université Paul Sabatier, Toulouse, France

    Philippe Durand & Jean-Claude Barthelat

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  1. Philippe Durand
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  2. Jean-Claude Barthelat
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Durand, P., Barthelat, JC. A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids. Theoret. Chim. Acta 38, 283–302 (1975). https://doi.org/10.1007/BF00963468

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