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Importance of effective two‐body interaction extracted from third‐order pseudopotential energy and a realistic evaluation of non‐pairwise forces in simple metals
Author(s) -
Haldar S.,
Sen D.
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.200301660
Subject(s) - pseudopotential , pairwise comparison , ab initio , simple (philosophy) , perturbation theory (quantum mechanics) , ab initio quantum chemistry methods , interaction energy , chemistry , materials science , computational chemistry , statistical physics , physics , atomic physics , mathematics , quantum mechanics , molecule , statistics , philosophy , epistemology
Calculation of metallic pair interaction, extracted from higher order pseudopotential energy in the case of Al shows excellent agreement with recent ab initio calculation based on large set of experimental data. The calculation performed with ab initio pseudopotential has provided comprehensive unified study of various metallic properties of a number of simple metals. Analysis of the perturbation calculation beyond second order is shown to yield a reasonable estimate for the non‐pairwise interaction in these metals.