Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule

E. Wimmer*, H. Krakauer, M. Weinert, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticle

1828 Scopus citations

Abstract

The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method. In the resulting full-potential LAPW method (FLAPW), all contributions to the potential are completely taken into account in the Hamiltonian matrix elements. The accuracy of the method already well known for clean metal surfaces is demonstrated for the case of a nearly free (noninteracting) O2 molecule which is a severe test case of the method because of its large anisotropic charge distribution. Detailed comparisons show that the accuracy of the FLAPW results for O2 exceeds that of existing state-of-the-art local-density linear-combination-of-atomic-orbitals (LCAO)-type calculations, and that taking the full potential LAPW results as a reference, the LCAO basis can be improved by adding off-site functions. Thus the full-potential LAPW is a unified method which is ideally suited to test not only molecular adsorption on surfaces, but also the components of the same system separately, i.e., the extreme limits of the molecule and the clean surface.

Original languageEnglish (US)
Pages (from-to)864-875
Number of pages12
JournalPhysical Review B
Volume24
Issue number2
DOIs
StatePublished - Jan 1 1981

ASJC Scopus subject areas

  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule'. Together they form a unique fingerprint.

  • Cite this