Theoretica chimica acta

, Volume 38, Issue 4, pp 283-302

First online:

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

  • Philippe DurandAffiliated withLaboratoire de Physique Quantique, Université Paul Sabatier
  • , Jean-Claude BarthelatAffiliated withLaboratoire de Physique Quantique, Université Paul Sabatier

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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.

Key words

Atomic pseudopotentials, theoretical determination of ∼