Theoretica chimica acta

, Volume 38, Issue 4, pp 283–302

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

  • Philippe Durand
  • Jean-Claude Barthelat

DOI: 10.1007/BF00963468

Cite this article as:
Durand, P. & Barthelat, JC. Theoret. Chim. Acta (1975) 38: 283. doi:10.1007/BF00963468


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 ∼

Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Philippe Durand
    • 1
  • Jean-Claude Barthelat
    • 1
  1. 1.Laboratoire de Physique QuantiqueUniversité Paul SabatierToulouseFrance