Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0301344

A proposal of an orbital-dependent correlation energy functional for energy-band calculations

Masahiko Higuchi·Hiroshi Yasuhara
View original source ↗Read source document ↗Export metadata ↓

Abstract

An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the second-order direct and exchange perturbation terms calculated with Kohn-Sham orbitals and Kohn-Sham energies except that one of the two Coulomb interactions entering each term is replaced by an effective interaction which contains information about long-, intermediate-, and short-range correlations beyond second-order perturbation theory. Such an effective interaction can rigorously be defined for the correlation energy of the uniform electron liquid and is evaluated with high accuracy in order to apply to the orbital-dependent correlation energy functional. The coupling-constant-averaged spin-parallel and spin-antiparallel pair correlation functions are also evaluated with high accuracy for the electron liquid. The present orbital-dependent correlation energy functional with the effective interaction borrowed from the electron liquid is valid for tightly-binding electrons as well as for nearly-free electrons in marked contrast with the conventional local density approximation.

Explore related subjects

cond-mat.str-el

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Masahiko Higuchi, Hiroshi Yasuhara. 2003-01-24. A proposal of an orbital-dependent correlation energy functional for energy-band calculations. https://doi.org/10.1142/s0217979203020715

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Spontaneous Parity Breaking in Quantum Antiferromagnets on the Triangular Lattice

Frustration on the triangular lattice has long been a source of intriguing and often debated phases in many-body systems. Although symmetry analysis has been employed, the role of the seemingly trivial parity symmetry has received little attention. In this work, we show that phases induced by frustration are systematically shaped by an implicit rule-of-thumb associated with spontaneous parity breaking in weak longitudinal field. This principle enables us to anticipate and rationalize the regimes and conditions under which nontrivial phases emerge. For the spin-$S$ antiferromagnetic XXZ model, we demonstrate that a controversial parity-broken phase appears at intermediate values of $S$. In bilayer systems, enhanced frustration leads to additional phases, such as supersolids, whose properties can be classified by their characteristic parity features. Benefiting from our improved tensor network contraction techniques, we confirm these results through large-scale tensor-network calculations. This study offers an alternative viewpoint and a systematic approach for examining the interplay between spin, symmetry, and frustration in many-body systems.

cond-mat.str-el↗
arXiv2026

Directional Criticality and Higher-Order Flatness: Designing Van Hove Singularities in Three Dimensions

Van Hove singularities (VHSs) play a pivotal role in driving correlated electronic phenomena. Traditional classifications focus only on critical points where the band gradient vanishes in all directions. Here we establish a unified classification of VHSs in three-dimensional systems, characterized by the number of vanishing gradient components and Hessian eigenvalues: ordinary ($M$-type), higher-order ($T_1$, $T_2$, $T_3$), noncritical ordinary ($N_0$, $N_1$, $N_2$), and noncritical higher-order ($S_1$, $S_2$) types. Noncritical VHSs exhibit directional quenching: the gradient vanishes in a two-dimensional subspace while remaining finite along the orthogonal direction, yielding finite density-of-states enhancements with distinct energy dependencies. Using an $s$-orbital tight-binding model on the pyrochlore lattice with spin-orbit coupling, we demonstrate that all singularity classes emerge at distinct high-symmetry points through controlled tuning of the hopping ratio. This work establishes directional criticality and higher-order flatness as design principles for tailoring density-of-states enhancements in three-dimensional quantum materials.

cond-mat.str-el↗
arXiv2026

Quantum Rotors on the Fuzzy Sphere and the Cubic CFT

The three-dimensional cubic conformal field theory governs the critical behaviour of Heisenberg magnets with cubic anisotropy. Studying this theory non-perturbatively is challenging, because its most easily accessible observables are numerically very close to those of the more symmetric $O(3)$ model. In this work, we overcome this difficulty using the fuzzy sphere regularisation method. By adding a cubic-invariant two-body interaction to the quantum rotor Hamiltonian used for the $O(3)$ model, we break the continuous rotational symmetry by construction and unambiguously isolate the cubic critical point. Using exact diagonalisation and the density matrix renormalisation group, we calculate the scaling dimensions of several key operators, including the leading scalar singlets, and resolve the splitting of the $O(3)$ rank-two traceless symmetric tensor into the $E_g$ and $T_{2g}$ representations of the cubic group. Our results are consistent with existing Monte Carlo, conformal perturbation theory, and $\varepsilon$ expansion benchmarks, demonstrating the power of the fuzzy sphere in resolving closely spaced universality classes.

cond-mat.str-el↗