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A new variational localization of the Wannier functions is proposed and the corresponding equation for fixing the free phase of Bloch functions is derived for the case of non‐degenerate bands. The new equation is shown to be equivalent to a modification of the equations given by des Cloizeaux. The relation permits to warrant the exponential decay of Wannier functions. Illustrative one‐dimensional model calculations are presented to show the efficiency of the method.
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Kertész et al. (1973) studied this question.
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