Solution of Poisson equation for infinite and semi-infinite systems including near field corrections for charge densities of arbitrary shape

Peter Weinberger (1) , Jan Zabloudil (1) , Robert Hammerling (1) , László Szunyogh (1, 2)

1 CMS - Center for Computational Materials Science
2 Department of Theoretical Physics [Budapest]

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 neighboring (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.

Mots clés: Physical Sciences

Peter Weinberger, Jan Zabloudil, Robert Hammerling, László Szunyogh. Solution of Poisson equation for infinite and semi-infinite systems including near field corrections for charge densities of arbitrary shape. Philosophical Magazine, 2005, 86 (01), pp.25-48. ⟨10.1080/14786430500311725⟩. ⟨hal-00513603⟩