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Journal of Structural Chemistry

2011 year, number 1

A universal solution of the problem of the thermodynamic limit in crystals with coulomb and multipole interactions

E. V. Kholopov
Keywords: crystal lattice, lattice sums, direct summation, Coulomb energy, dipole interaction, quadrupole interaction, Lorentz tensor
Pages: 15-21


A solution of the problem of conditional convergence is obtained in the calculation of Coulomb and multipole energy contributions within direct summation over the crystal lattice. The values correcting the results of the direct summation are shown to have the universal character described by the Lorentz tensor whose components are determined only by crystal symmetry and the direct summation method.