Kohn-Sham equations with functionals from the strictly-correlated regime: Investigation with a spectral renormalization method

Juri Grossi, Ziad H. Musslimani, Michael Seidl, Paola Gori-Giorgi*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory, with a focus on functionals based on the strictly-correlated electrons (SCE) regime, which are particularly challenging to converge. Important aspects of the method are: (i) the eigenvalues and the density are computed simultaneously; (ii) it converges using randomized initial guesses; (iii) easy to implement. Using this method we could converge for the first time the Kohn-Sham equations with functionals that include the next leading term in the strong-interaction limit of density functional theory, the so called zero-point energy (ZPE) functional as well as with an interaction-strength-interpolation functional that includes both the exact SCE and ZPE terms. This work is the first building block for future studies on quantum systems confined in low dimensions with different statistics and long-range repulsions, such as localization properties of fermions and bosons with strong long-range repulsive interactions in the presence of a random external potential.

Original languageEnglish
Article number475602
Number of pages16
JournalJournal of Physics Condensed Matter
Volume32
Issue number47
Early online date27 Aug 2020
DOIs
Publication statusPublished - 11 Nov 2020

Keywords

  • density functional theory
  • electronic structure
  • strictly correlated electrons

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