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cond-mat.str-el2022
Dynamical downfolding for localized quantum states
Mariya Romanova, Guorong Weng, Arsineh Apelian +1
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the corr…
cond-mat.mtrl-sci2022
Reduced scaling of optimal regional orbital localization via sequential exhaustion of the single-particle space
Guorong Weng, Mariya Romanova, Arsineh Apelian +2
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characte…