The authors present a discussion of the main features of self-consistency for clean and chemisorbed surfaces in the local density functional formalism. The technical details of the procedure are analysed together with the behaviour of the various contributions to the surface potential. They show that the iterative approach to self-consistency can be made efficient and quick when the starting potential is properly chosen and the components of the potential more sensitive to the self-consistent process are singled out.
Aspects of self-consistent procedures in surface pseudopotential calculations / Manghi, Franca; Molinari, Elisa. - In: JOURNAL OF PHYSICS. C. SOLID STATE PHYSICS. - ISSN 0022-3719. - STAMPA. - 15:(1982), pp. 3627-3637. [10.1088/0022-3719/15/16/019]
Aspects of self-consistent procedures in surface pseudopotential calculations
MANGHI, Franca;MOLINARI, Elisa
1982
Abstract
The authors present a discussion of the main features of self-consistency for clean and chemisorbed surfaces in the local density functional formalism. The technical details of the procedure are analysed together with the behaviour of the various contributions to the surface potential. They show that the iterative approach to self-consistency can be made efficient and quick when the starting potential is properly chosen and the components of the potential more sensitive to the self-consistent process are singled out.
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