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Article Dans Une Revue Physical Review A Année : 2018

Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles

Bruno Senjean
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Emmanuel Fromager

Résumé

Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference, we show that the two problems can be made formally identical by introducing a universal and canonical ensemble weight dependent exchange-correlation (xc) density functional. The weight dependence of the xc energy turns out to be the key ingredient for describing the infamous derivative discontinuity and represents a new path for its approximation.

Dates et versions

hal-03365395 , version 1 (05-10-2021)

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Bruno Senjean, Emmanuel Fromager. Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles. Physical Review A, 2018, 98 (2), ⟨10.1103/PhysRevA.98.022513⟩. ⟨hal-03365395⟩
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