Density functionals based on the mathematical structure of the strong-interaction limit of DFT

Stefan Vuckovic, Augusto Gerolin, Kimberly J. Daas, Hilke Bahmann, Gero Friesecke, Paola Gori-Giorgi

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering successes, present-day approximations still struggle when the effects of electron–electron correlation play a prominent role. The limit in which the electronic Coulomb repulsion completely dominates the exchange–correlation functional offers a well-defined mathematical framework that provides insight for new approximations able to deal with strong correlation. In particular, the mathematical structure of this limit, which is now well-established thanks to its reformulation as an optimal transport problem, points to the use of very different ingredients (or features) with respect to the traditional ones used in present approximations. We focus on strategies to use these new ingredients to build approximations for computational chemistry and highlight future promising directions. This article is categorized under: Electronic Structure Theory > Density Functional Theory.

Original languageEnglish
Article numbere1634
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume13
Issue number2
DOIs
StatePublished - 1 Mar 2023

Keywords

  • exchange–correlation functionals
  • optimal transport theory
  • strong electronic correlation

Fingerprint

Dive into the research topics of 'Density functionals based on the mathematical structure of the strong-interaction limit of DFT'. Together they form a unique fingerprint.

Cite this