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- W2051027092 abstract "Abstract This paper describes a computer code for total-energy and electronic structure calculations of an isolated adsorbate atom on a metal surface using a self-consistent surface Green-function method. The approach is based on density-functional theory together with the local-density approximation of the exchange-correlation functional. The method allows to calculate the adsorption problem on an atomistic, semi-infinite metal surface. The code does not rely on particular symmetries of the surface or adsorbate, but it requires to have the Green function of a so-called “reference system” projected onto a set of Gaussian orbitals as an input. As a typical example, we present results for the adsorption of a single silicon atom at the fcc-hollow site on Al(111)." @default.
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- W2051027092 date "1994-02-01" @default.
- W2051027092 modified "2023-09-27" @default.
- W2051027092 title "A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal" @default.
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- W2051027092 doi "https://doi.org/10.1016/0010-4655(94)90235-6" @default.
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