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Abstract
A method for solving the Poisson equation is presented for systems with three- or two-dimensional translational lattice symmetry, the latter applying to surfaces, interfaces or slabs. Special attention is given to the so-called near field correction (NFC), namely to a correction to the electrostatic potential arising from neighbouring (or near) cells, that is inherent, e.g. to the full-potential KKR method. The results of numerical tests presented serve to illustrate the effect of the NFC. Furthermore, the question of the convergence of `internal' angular momentum sums is addressed and discussed in detail.
Acknowledgments
We would like to thank Dr D.M.C. Nicholson for helpful discussions. Financial support of this work was provided by the Center for Computational Materials Science (Contract No. Zl. 98.366), the Research and Technological Cooperation Project between Austria and Hungary (Contract No. A-3/03) and the Hungarian National Scientific Research Foundation (OTKA T046267).
Notes
†All standard functions used are defined in Citation13 and Citation14.