@ARTICLE{ballenegger08a,
  author = {V. Ballenegger and J. J. Cerd\`a and O. Lenz and Ch. Holm},
  title = {The optimal P3M algorithm for computing electrostatic energies in
	periodic systems},
  journal = {J. Chem. Phys.},
  year = {2008},
  volume = {128},
  pages = {034109},
  number = {3},
  eid = {034109},
  abstract = {We optimize Hockney and Eastwood's particle-particle particle-mesh
	algorithm to achieve maximal accuracy in the electrostatic energies
	(instead of forces) in three-dimensional periodic charged systems.
	To this end we construct an optimal influence function that minimizes
	the root-mean-square (rms) errors of the energies. As a by-product
	we derive a new real-space cutoff correction term, give a transparent
	derivation of the systematic errors in terms of Madelung energies,
	and provide an accurate analytical estimate for the rms error of
	the energies. This error estimate is a useful indicator of the accuracy
	of the computed energies and allows an easy and precise determination
	of the optimal values of the various parameters in the algorithm
	(Ewald splitting parameter, mesh size, and charge assignment order).},
  bdsk-url-1 = {http://link.aip.org/link/?JCP/128/034109/1},
  bdsk-url-2 = {http://dx.doi.org/10.1063/1.2816570},
  date-modified = {2008-09-03 03:36:40 +0200},
  e-print = {0708.0728},
  file = {ballenegger08a.pdf:ballenegger08a.pdf:PDF;ballenegger08a.pdf:ballenegger08a.pdf:PDF},
  keywords = {lattice energy; lattice theory},
  numpages = {13},
  publisher = {AIP}
}