Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods
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- Casassa, S., Zicovich-Wilson, C.M. & Pisani, C. Theor Chem Acc (2006) 116: 726. doi:10.1007/s00214-006-0119-z
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A scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.