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Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations
Author(s) -
Fripiat J. G.,
Delhalle J.,
André J.M.,
Calais J. L.
Publication year - 1990
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.560382458
Subject(s) - helium , hydrogen , lattice (music) , materials science , computational chemistry , chemistry , physics , atomic physics , quantum mechanics , acoustics
An alternative configuration space scheme for ab initio polymer band structure calculations based on a Filon‐type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements. Furthermore, the lattice sums (Coulomb and exchange) can be carried out up to infinity which removes the difficult problem of guessing limits to these summations. The potential of the proposed technique is illustrated by minimal basis set calculations on the infinite chains of H and He atoms.