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An Ab Initio computational scheme for polymeric chains with fully converged coulomb and exchange lattice sums
Author(s) -
Fripiat J. G.,
André J. M.,
Delhalle J.,
Calais J. L.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400854
Subject(s) - coulomb , computation , lattice (music) , formalism (music) , ab initio , physics , statistical physics , quantum mechanics , mathematics , algorithm , art , musical , acoustics , visual arts , electron
The restricted Hartree–Fock formalism applied to quasi one‐dimensional translational systems embodies slowly convergent Coulomb and exchange lattice summations. In this contribution, an algorithm based on a Filon like quadrature procedure to carry out the k ‐space integration of density matrix elements is analyzed and its efficiency is illustrated by its application to the linear chains of hydrogen molecules. It allows the computation of Coulomb and exchange lattice sums to their asymptotic limit, and renders obsolete the empirical procedure of guessing the number of interactions to be included in the calculations.