Robust Pipek-Mezey Orbital Localization in Periodic Solids.
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DOI: 10.1021/acs.jctc.1c00238
Abstract: We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by Jónsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys… read more here.
Keywords: mezey orbital; pipek mezey; orbital localization; mezey ... See more keywords