Deep neural network for Wannier function centers

27 Jun 2019Linfeng ZhangMohan ChenXifan WuHan WangWeinan ERoberto Car

We introduce a deep neural network (DNN) model that assigns the position of the centers of the electronic charge in each atomic configuration on a molecular dynamics trajectory. The electronic centers are uniquely specified by the unitary transformation that maps the occupied eigenstates onto maximally localized Wannier functions... (read more)

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