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Carbon nanocones - calculation of electronic properties

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Mapping of ab -initio to Tight Binding

Mapping of ab -initio to Tight Binding. Silicon band structure. Motivation: Extract TB parameters from DFT results (DFT energy bands & eigenfunctions ) Approach: Low rank approximation: H DFT ? H TB constraint: 1 st NNs Interactions, unity overlap matrix;

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Tb method - PowerPoint PPT Presentation

Carbon nanocones - calculation of electronic properties

Mapping of ab -initio to Tight Binding