Efficacy of atomic-centered basis functions for band calculations: Molecular oxygen

F. J. Arlinghaus; J. R. Smith; J. G. Gay; R. Richter

doi:10.1103/PhysRevB.27.6507

Efficacy of atomic-centered basis functions for band calculations: Molecular oxygen

F. J. Arlinghaus, J. R. Smith, J. G. Gay, and R. Richter

Phys. Rev. B 27, 6507 – Published 15 May 1983

Abstract

We show that our self-consistent local-orbital (SCLO) method gives $O_{2}$ eigenvalues which are in good agreement with those obtained from a full-potential self-consistent linearized-augmented-plane-wave (FLAPW) method. The SCLO calculation is done with only 32 on-site basis functions and no off-site basis functions, while the FLAPW calculation required 604 plane-wave basis functions for this molecular application. These results indicate that on-site basis functions serve quite effectively in describing electronic wave functions.

Received 24 May 1982

DOI:https://doi.org/10.1103/PhysRevB.27.6507

Authors & Affiliations

F. J. Arlinghaus, J. R. Smith, J. G. Gay, and R. Richter

Physics Department, General Motors Research Laboratories, Warren, Michigan 48090-9055

Original Article

Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: $O_{2}$ molecule

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

Phys. Rev. B 24, 864 (1981)

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Vol. 27, Iss. 10 — 15 May 1983

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Physical Review B

covering condensed matter and materials physics