A real-space finite cluster approach to the correlated electron problem

Josef Paldus

Debashis Mukherjee

A. I. Baranov, Ángel Martín Pendás

One-particle reduced density matrix functional theory (1RDMFT) has been applied for the investigation of the real-space picture of the Mott transitions in archetypal hydrogen lattices. The evolution of the degree of electron localization during the transition has been evaluated using electron sharing indices for QTAIM atoms, and the connection between the strength of electronic correlation expressed by the 1RDMFT correlation energy and the degree of electron localization has been analyzed at various stages of transition. The spatial decay of the electron sharing indices in the course of transition has also been evaluated and compared with the results obtained for the Hubbard model and finite cluster calculations.

Steven Allan Kivelson

Arno Schindlmayr, Rex W. Godby

Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by occupation numbers and overlap of orbitals centered at neighboring atomic sites, as is the local potential by the hopping matrix. This corresponds to a good formal agreement between density-functional theory in real space and second quantization. It is shown that density-functional theory is formally applicable to such systems and the theoretical framework is provided. The question of noninteracting v representability is studied numerically for finite one-dimnsional clusters, for which exact results are available, and qualitatively for infinite systems. This leads to the conclusion that the electron density corresponding to interacting systems of the type studied here is in fact not noninteracting v representable because the Kohn-Sham electrons are unable to reproduce the correlation-induced localization correctly.

Md Fahad Equbal, M. A. H. Ahsan

We investigate the emergence of correlation-driven altermagnetism in simple and extended Hubbard model on geometrically frustrated lattice-clusters using exact diagonalization. By systematically tuning the degree of geometric frustration across different cluster geometries -- including the fully frustrated 3x3 torus, the partially frustrated 2x3 cylinder and the unfrustrated 2x4 cylindrical lattice -- we isolate the necessary conditions for compensated anisotropic spin order. At half-filling on 3x3 lattice, the average altermagnetic spin-response <Δ_spin> remains small despite robust local moment formation, indicating that localized moments alone are insufficient to break directional symmetry. In contrast, the introduction of a single mobile charge carrier (hole or electron) induces a finite <Δ_spin> that increases monotonically with on-site interaction U . This altermagnetic phase is characterized by a d-wave-like alternating sign structure in real-space correlations, a broad momentum-space distribution in the altermagnetic structure factor S_alm(q) and a distinct particle-hole asymmetry with significantly enhanced response for one-electron-doped system. We demonstrate that these correlations remain zero on the unfrustrated 2x4 lattice, establishing geometric frustration as a fundamental prerequisite. The inclusion of nearest-neighbor Coulomb repulsion V weakens the altermagnetic correlations in 3x3 lattice through enhanced electronic localization but facilitates the onset of altermagnetic order in 2x3 lattice beyond a critical threshold. Finally, we show that the anisotropy parameter A is non-zero only for degenerate ground states, revealing that macroscopic symmetry breaking on finite clusters requires a confluence of geometric frustration and ground-state degeneracy.