Fractionalized Kohn-Sham Scheme for Strongly Correlated Electrons

TL;DR

This paper introduces the KS* scheme, a reformulation of density functional theory for strongly correlated electrons using fractionalized particles, achieving high accuracy with lower computational cost.

Contribution

The paper presents the KS* scheme, a novel approach that extends DFT to strongly correlated systems through fractionalized particles, demonstrating improved efficiency and accuracy.

Findings

KS* scheme accurately predicts ground-state energies

KS* scheme reproduces density distributions comparable to DMRG

Lower computational complexity than existing methods

Abstract

We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous $t$-$J$ chains as a test bed, we show that the KS* scheme with simple local density approximation is able to achieve accurate ground-state energy and density distribution comparable to the density matrix renormalization group method, while the computational complexity is much lower.