Communication: On the origin of the surface term in the Ewald formula | Zendy

V. Ballenegger | Zendy

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Communication: On the origin of the surface term in the Ewald formula

Author(s) -

V. Ballenegger

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4872019

Subject(s) - integrable system , ewald summation , term (time) , lattice (music) , series (stratigraphy) , mathematics , dipole , convergence (economics) , range (aeronautics) , surface (topology) , point (geometry) , mathematical analysis , physics , statistical physics , calculus (dental) , quantum mechanics , geometry , materials science , paleontology , economic growth , acoustics , economics , composite material , biology , molecular dynamics , medicine , dentistry

A transparent derivation of the Ewald formula for the electrostatic energy of a periodic three-dimensional system of point charges is presented. The problem of the conditional convergence of the lattice sum is dealt with by separating off, in a physically natural and mathematically simple way, long-range non-absolutely integrable contributions in the series. The general expression, for any summation order, of the surface (or dipole) term emerges very directly from those long-range contributions.

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