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Electronic polarization in the ultrasoft pseudopotential formalism

David Vanderbilt·R. D. King-Smith
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Abstract

An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a second term that takes the form of a conventional expectation value.

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David Vanderbilt, R. D. King-Smith. 1998-01-17. Electronic polarization in the ultrasoft pseudopotential formalism. https://arxiv.org/abs/cond-mat/9801177

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