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On the Pseudopotential Calculation from First Principles
Author(s) -
Altshuler A.,
Bezryadin S. N.,
Kh. Vekilov Yu.,
Verner V. D.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221060204
Subject(s) - pseudopotential , hamiltonian (control theory) , quantum nonlocality , physics , wave function , quantum mechanics , basis (linear algebra) , mathematics , mathematical optimization , geometry , quantum entanglement , quantum
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 nonlocality 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.