title: Near-field correction in the first-principles calculations by the exact two-center expansion for the inverse of the distance.
abstract: We propose a method to deal with the so-called near-field corrections to the solution of the Poisson equation for full-potential first-principles calculations using the exact two-center expansion for the inverse of the distance between two points. It is demonstrated that the method gives a very satisfying solution to the Poisson equation for plane-wave charge densities which can be solved analytically. The present method gives reasonable total energy for lattice distortions where the conventional multipole expansion gives large errors.
authors.affiliation: Department of Chemistry, University of Munich, Butenandtstrasse 11, D-81377, Munich, Germany. Department of Physics, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan.
authors.forename: M
authors.initials: M
authors.lastname: Ogura
authors.forename: C
authors.initials: C
authors.lastname: Zecha
authors.forename: M
authors.initials: M
authors.lastname: Offenberger
authors.forename: H
authors.initials: H
authors.lastname: Ebert
authors.forename: H
authors.initials: H
authors.lastname: Akai