International Tables for Crystallography

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International Tables for Crystallography (2006). Vol. B, Section 3.4.4
Accelerated convergence treatment of R−n lattice sums
D. E. Williams. International Tables for Crystallography (2010). Vol. B, ch. 3.4, pp. 449-457  [ doi:10.1107/97809553602060000771 ]

Abstract

Accelerated-convergence treatment of the Coulombic lattice sum of ionic crystals and the dispersion-energy sum of ionic or molecular crystals is described. The Coulombic energy is very long-range and convergence of the Coulombic lattice-energy sum is extremely slow. Accelerated-convergence treatment is indispensable to achieve accuracy with a reasonable amount of computational effort. The dispersion-energy sum has somewhat better convergence properties than the Coulombic sum, but accelerated-convergence treatment of the dispersion sum is also strongly recommended since its use can yield at least an order of magnitude improvement in accuracy for a given calculation effort.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.