On the Pseudopotential Calculation from First Principles

A. Altshuler, S. N. Bezryadin, Yu. Kh. Vekilov, V. D. Verner

Research output: Contribution to journalArticlepeer-review

Abstract

The dependence of the pseudopotential of free ions on the ion core electron structure approximation and on the description of the exchange and correlation scattering and pseudopotential non- locality are discussed. An analysis is made of the Phillips-Kleinman method. The formfactors for 17 elements are calculated. The problem of the pseudopotential ambiguity is discussed on the basis of the Hartree-Fock Hamiltonian with nonorthogonal one-particle wave functions. It is shown that in the weak bond approximation the effective potential is unambiguous.
Original languageEnglish GB
Pages (from-to)447-459
Journalphysica status solidi (b)
Volume106
Issue number2
DOIs
StatePublished - 1981

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