Journal of chemical theory and computation
Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective.
Wafa Makhlouf, Bruno Senjean, Emmanuel Fromager
Published: 202510.1021/acs.jctc.5c01256
Abstract
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense of full co…
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