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arxiv: 1403.6883 · v1 · pith:TF7ZBJY7new · submitted 2014-03-26 · ❄️ cond-mat.mtrl-sci · math-ph· math.MP· quant-ph

Compressed Wannier modes found from an L₁ regularized energy functional

classification ❄️ cond-mat.mtrl-sci math-phmath.MPquant-ph
keywords wannierenergymodescompressedfunctionalfunctionssupportvariational
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We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations ("shift-orthogonality"). Localization is achieved by adding an $L_1$ regularization term to the energy functional. This approach results in "compressed" Wannier modes with compact support, where one parameter $\mu$ controls the trade-off between the accuracy of the total energy and the size of the support of the Wannier modes. Efficient algorithms for shift-orthogonalization and solution of the variational minimization problem are demonstrated.

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