Tight-binding models and density-functional theory
1989; American Physical Society; Volume: 39; Issue: 17 Linguagem: Inglês
10.1103/physrevb.39.12520
ISSN1095-3795
AutoresW. M. C. Foulkes, Roger Haydock,
Tópico(s)Advanced Physical and Chemical Molecular Interactions
ResumoSemiempirical tight-binding models have been widely used but the details of their relationship to more fundamental theories have never been clear and so they have usually been treated as fitting and interpolation schemes rather than as quantitative calculational tools. In this paper, we show how simple tight-binding models can be understood as stationary approximations to self-consistent density-functional theory and give prescriptions for calculating all the required potentials and matrix elements. Some preliminary applications have given encouraging results.
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