Partly occupied Wannier functions: Construction and applications
نویسندگان
چکیده
منابع مشابه
Partly occupied Wannier functions.
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs possess improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the mini...
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