Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 32, Issue 47, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/abace2
Keywords
density functional theory; strictly correlated electrons; electronic structure
Categories
Funding
- European Research Council [797247]
- [648932]
- Marie Curie Actions (MSCA) [797247] Funding Source: Marie Curie Actions (MSCA)
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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.
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