Peter M.W. Gill, Kosta D. Tsoukalas, Martin Mrovec
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引用次数: 0
Abstract
Density partitioning and the Inclusion-Exclusion principle are combined to expand a density-functional energy into its th-order energies. For a class of functionals that we call monotonic, we construct rigorous lower and upper bounds for the th-order energy and test their numerical performance for a number of Rung 1 functionals.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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