Density functional theory and optimal transportation with Coulomb cost

DOI10.1002/CPA.21437zbMATH Open1266.82057arXiv1104.0603OpenAlexW2964292527MaRDI QIDQ4908151FDOQ4908151

Claudia Klüppelberg, Codina Cotar, Gero Friesecke

Publication date: 4 March 2013

Published in: Communications on Pure and Applied Mathematics (Search for Journal in Brave)

Abstract: We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact exchange-correlation functional reduces to a very interesting functional of novel form, which depends on an optimal transport map $T$ associated with a given density $ho$. Since the above limit is strongly correlated, the limit functional yields insight into electron correlations. We prove the existence and uniqueness of such an optimal map for any number of electrons and each $ho$, and determine the map explicitly in the case when $ho$ is radially symmetric.

Full work available at URL: https://arxiv.org/abs/1104.0603

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zbMATH Keywords

plasma physicsdensity functional theorymathematical optimal transport theoryphysical transport theory

Mathematics Subject Classification ID

Variational inequalities (49J40) Optimality conditions (49K99) Transport processes in time-dependent statistical mechanics (82C70) Integration theory via linear functionals (Radon measures, Daniell integrals, etc.), representing set functions and measures (28C05)

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Cited In (66)

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