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An extended KPS method for calculating multipole polarizabilities – application to crystalline ions
Author(s) -
Yousif AlMulla S. Y.
Publication year - 2003
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.200301851
Subject(s) - multipole expansion , wave function , ion , quality (philosophy) , atomic physics , fast multipole method , physics , chemistry , computational chemistry , quantum mechanics
The improvement proposed by Shukla and Easa to the variational calculation of the multipole polarizabilities of atoms and ions has been applied to the Kirkwood–Pople–Schofield approach, to derive a general form of this variational techniqes. This form has been applied to calculate the polarizabilities of free atoms and ions and for atoms and ions in crystalline environments. The accuracy of the results in the KPS method depends on the quality of the initial wavefunction of a given system.