most citedEmbedded density functional theory for covalently bonded and strongly interacting subsystems

87 citations · 87 across the 1 of their papers we have counts for

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cond-mat.other2011★ 87 cited

Embedded density functional theory for covalently bonded and strongly interacting subsystems

Jason D. Goodpaster, Taylor A. Barnes, Thomas F. Miller

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exa…