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Theory of Wannier orbital

Let us study the theory of most localized Wannier orbital.

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Wannier orbitals was introduced many years ago as a method to interpret a band in terms of a bond. Originally this was done by Fourtier transforming the Bloch orbitals with respect to the reciprocal vector. The degree of localization is not sufficient in many cases, requiring thereby stronger localization method. In this context, Prof. Marzari invented an effective procedure.

For the tight-binding model, please read excellent documents in the web, e.g. the note written by Prof. Fujimori (in Japanese).

The University of Tokyo

© 2016 by Osamu Sugino

Having learned DFT, let us move to learning program packages. We begin by learning Quantum Espresso

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