Towards Accurate and Large-Scale Density-Functional Calculations with the Korringa–Kohn–Rostoker Method
Development of advanced 21st century applications profits increasingly from a basic quantum-mechanical understanding of material properties. Often, density-functional theory is used to reduce the work to the solution of simple effective one-particle equations. Nevertheless, for all but the smallest systems, considerable computer resources are required and accurate calculations for large systems are difficult. One attempt to overcome this problem is kkrnano, a computer code recently developed in Jülich, which is based on the multiple-scattering Korringa–Kohn–Rostoker (KKR) Green-function method. In the present contribution it will be described how this code enables to treat systems with many thousand atoms and how the use of non-local angular projection potentials provides new insight for obtaining accurate forces and total energies.
The author gratefully thanks P.F. Baumeister, S. Blügel, M. Bolten, M. Bornemann, P.H. Dederichs, T. Hater, T. Fukushima, R. Kováčik, M. Ogura, D. Pleiter, E. Rabel, A. Thiess, I. Yafneh, who have contributed to the development of kkrnano, and acknowledges computing time granted by the JARA-HPC Vergabegremium and provided on the JARA-HPC Partition part of the supercomputer JUQUEEN at Forschungszentrum Jülich.
- 4.A. Thiess, R. Zeller, M. Bolten, P.H. Dederichs, S. Blügel, Phys. Rev. B 85, 235103 (2012)Google Scholar