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

Wimmer, E.; Krakauer, Henry; Weinert, M.; J. Freeman, A.

doi:10.1103/physrevb.24.864

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

Published in Physical review. B, Condensed matter • Jul 15, 1981

Authors:

E. Wimmer

Henry Krakauer

M. Weinert

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...

Subject

Linear combination of atomic orbitals

Charge density

Wave function

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