augmented-plane-wave - Wigner Seitz cell spherical wave...

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Augmented Augmented plane plane wave muffin tin wave muffin tin potential potential strategy • split real space lattice up in Wigner-Seitz cells (analog Brillouin zones) • insert circle around each atom contained completely within each WS cell • solve spherically symmetric problem in sphere • match with plane wave solution outside of sphere muffin tin Wigner Seitz cell muffin tin potential
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Augmented Augmented plane plane wave muffin tin wave muffin tin potential potential
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Unformatted text preview: Wigner Seitz cell spherical wave function plane wave wave function matching spherical Bessel function Augmented Augmented plane plane wave muffin tin wave muffin tin potential potential superposition as for '' nearly free electron approximation '' challenge: calculation of matrix elements Augmented Augmented plane plane wave muffin tin wave muffin tin potential potential superposition as for '' nearly free electron approximation '' advantage: rapid convergence need only a few tens of -vectors need angular momentum only up to interpolation between weakly bound states and tight-binding limit...
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This note was uploaded on 10/04/2011 for the course PHYS fs11 taught by Professor Sigrist during the Spring '11 term at Swiss Federal Institute of Technology Zurich.

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augmented-plane-wave - Wigner Seitz cell spherical wave...

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