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A weight-dependent local correlation density-functional approximation for ensembles.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Publication Type
Journal Article
Volume
2020-Jun-07 / 152 : 214101
Author
Loos PF 1, Fromager E 2
Affiliation
  • 2. Laboratoire de Chimie Quantique, Institut de Chimie, CNRS, Université de Strasbourg, Strasbourg, France.
Doi
PMIDMESH
Abstract
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density functional theory for ensembles (eDFT). This density-functional approximation for ensembles is specially designed for the computation of single and double excitations within Gross-Oliveira-Kohn DFT (i.e., eDFT for neutral excitations) and can be seen as a natural extension of the ubiquitous local-density approximation in the context of ensembles. The resulting density-functional approximation, based on both finite and infinite uniform electron gas models, automatically incorporates the infamous derivative discontinuity contributions to the excitation energies through its explicit ensemble weight dependence. Its accuracy is illustrated by computing single and double excitations in one-dimensional (1D) many-electron systems in the weak, intermediate, and strong correlation regimes. Although the present weight-dependent functional has been specifically designed for 1D systems, the methodology proposed here is general, i.e., directly applicable to the construction of weight-dependent functionals for realistic three-dimensional systems, such as molecules and solids.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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