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On the use of laplace transform to evaluate one‐dimensional lattice summations in quantum calculations of model polymers
Author(s) -
Delhalle Joseph,
Fripiat Joseph G.,
Piela Lucjan
Publication year - 2009
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.560180844
Subject(s) - laplace transform , fourier transform , lattice (music) , polymer , statistical physics , quantum , range (aeronautics) , charge (physics) , representation (politics) , physics , materials science , quantum mechanics , mathematics , mathematical analysis , nuclear magnetic resonance , politics , political science , acoustics , law , composite material
Fourier representation for long‐range electrostatic contributions in model polymers is not uniformly efficient at all possible charge interdistances. Here we suggest replacing the Fourier formulas when they are no longer satisfactory by a Laplace transform‐based procedure.