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Third-generation muffin-tin orbitals

O. K. Andersen·T. Saha-Dasgupta·S. Ezhov
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Abstract

By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.

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O. K. Andersen, T. Saha-Dasgupta, S. Ezhov. 2002-03-05. Third-generation muffin-tin orbitals. https://arxiv.org/abs/cond-mat/0203083

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