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Surf. Sci. 287/288 (1993) pp. 732-735

Subvolume embedding for interfacial electronic structure

S. Crampin, M. Nekovee, J.B.A.N. van Hoof and J.E. Inglesfield

Institute for Theoretical Physics, Catholic University of Nijmegen, Toernooiveld, NL-6525 ED Nijmegen, The Netherlands

Abstract
We discuss aspects of a new method for interfacial electronic structure calculations which combines full potential accuracy and linear scaling of cpu/memory requirements with the number of atomic planes. The basic method is to partition space into subvolumes, with a separate expansion of the one-electron Green function made within each subvolume. Adjacent subvolumes are coupled via embedding potentials. We comment upon the advantages of the method, and illustrate with some applications to the stepped jellium surface.