Absolutely Localized Projection-Based Embedding for Excited States.
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DOI: 10.1021/acs.jctc.9b00959
Abstract: We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework for performing DFT-in-DFT… read more here.
Keywords: dft; absolutely localized; projection based; localized projection ... See more keywords