Abstract
Most calculations on clean surfaces and surfaces with chemisorbed atoms or molecules can be divided into two classes . In the first, one constructs a model Hamiltonian, for example for chemi sorption systems the Anderson model |1| is often used. Usually the model is fairly simple and well suited to give a conceptual understanding of important features of the system as well as an indication of the importance of many-body effects |2|. In the second class one uses the density-functional (DF) formalism |3,4| or the Xα method |5|, which can be considered as a special case of the DF for-malism. In this approach, ground-state properties are obtained by solving a Hartree-like equation (Eq. (10) below)
The relative simplicity of this equation makes it possible to use a fairly detailed and specific description of the system, without obtaining an unmanageable problem.
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Gunnarsson, O. (1979). The Density Functional Theory of Metallic Surfaces. In: Phariseau, P., Györffy, B.L., Scheire, L. (eds) Electrons in Disordered Metals and at Metallic Surfaces. NATO Advanced Study Institutes Series, vol 42. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-3500-9_1
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