Local electron - ion pseudopotentials fitted to dominant density parameters of the solid state (valence, equilibrium average electron density and interstitial electron density) have been constructed and tested for sixteen simple metals. Calculated solid-state properties present little evidence of the need for pseudopotential non-locality, but this need is increasingly evident as the pseudopotentials are transfe...
Financiadores do RCAAP | |||||||
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |