Fractionalized Kohn-Sham Scheme for Strongly Correlated Electrons.

Area of Science:

• Quantum mechanics
• Condensed matter physics
• Computational chemistry

Background:

• Density functional theory (DFT) is a powerful quantum mechanical method for electronic structure calculations.
• Strongly correlated electrons present a significant challenge for standard DFT methods.
• Existing methods like the density matrix renormalization group (DMRG) are computationally expensive.

Purpose of the Study:

• To extend the applicability of DFT to systems with strongly correlated electrons.
• To develop a more computationally efficient approach for electronic structure calculations.
• To introduce the novel KS* scheme for improved accuracy and performance.

Main Methods:

• Reformulation of the Kohn-Sham scheme using fractionalized particles.
• Development of the KS* scheme.
• Application to inhomogeneous t-J chains as a model system.
• Comparison with the density matrix renormalization group method.

Main Results:

• The KS* scheme achieves accurate ground-state energy comparable to DMRG.
• The KS* scheme accurately predicts density distribution.
• The computational complexity of the KS* scheme is significantly lower than DMRG.
• The local density approximation within KS* shows promising results.

Conclusions:

• The KS* scheme offers a promising new avenue for DFT in strongly correlated systems.
• This method provides a balance between accuracy and computational efficiency.
• The KS* scheme has the potential to significantly advance electronic structure calculations for challenging materials.