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Generation of Empirical Tight Binding Parameters from ab -initio simulations

Generation of Empirical Tight Binding Parameters from ab -initio simulations. Yaohua Tan, Michael Povolotskyi , Tillmann Kubis , Timothy B. Boykin* and Gerhard Klimeck Network for Computational Nanotechnology, Purdue University

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294 views • 15 slides

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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374 views • 1 slides

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Tb parameters - PowerPoint PPT Presentation

Generation of Empirical Tight Binding Parameters from ab -initio simulations

Mapping of ab -initio to Tight Binding