Eur. Phys. J. D 43, 173-176 (2007)
https://doi.org/10.1140/epjd/e2007-00078-8

A new real-space algorithm for realistic density functional calculations

¹ Institut für Theoretische Physik, Johannes Kepler Universität, Altenbergerstr. 69, 4040 Linz, Austria
² Institut de Ciència de Materials de Barcelona (ICMAB–CSIC) Campus de Bellaterra, 08193 Barcelona, Spain
³ Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

Corresponding author: ^a eckhard.krotscheck@jku.at

Received: 23 July 2006
Revised: 17 October 2006
Published online: 24 May 2007

Abstract

We present the implementation of a fast real-space algorithm for density functional calculations for atomic nanoclusters. The numerical method is based on a fourth-order operator splitting technique for the solution of the Kohn-Sham equation [1]. The convergence of the procedure is about one order of magnitude better than that of previously used second-order operator factorizations. The method has now been extended to deal with non-local pseudopotentials of the Kleinman-Bylander [2] type, permitting calculations for realistic systems, without significantly degrading the convergence rate. We demonstrate the convergence of the method for the examples C and C₆₀ and present examples of structure calculations of Na and Mg clusters.