Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 1411.5198

Variational Monte Carlo Method in the Presence of Spin-Orbit Interaction and Its Application to the Kitaev and Kitaev-Heisenberg Model

Moyuru Kurita·Youhei Yamaji·Satoshi Morita·Masatoshi Imada
View original source ↗Read source document ↗Export metadata ↓

Abstract

We propose an accurate variational Monte Carlo method applicable in the presence of the strong spin-orbit interaction. Our variational wave functions consist of generalized Pfaffian-Slater wave functions that involve mixtures of singlet and triplet Cooper pairs, Jastrow-Gutzwiller-type pro- jections, and quantum number projections. The generalized wave functions allow any symmetry breaking states, ranging from magnetic and/or charge ordered states to superconducting states and their fluctuations, on equal footing without any ad hoc ansatz for variational wave functions. We de- tail our optimization scheme for the generalized Pfaffian-Slater wave functions with complex-number variational parameters. Generalized quantum number projections are also introduced, which im- poses the conservation of not only spin and momentum quantum numbers but also Wilson loops. As a demonstration of the capability of the present variational Monte Carlo method, the accuracy and efficiency of the present method is tested for the Kitaev and Kitaev-Heisenberg models. The Kitaev model serves as a critical benchmark of the present method: The exact ground state of the model is a typical gapless quantum spin liquid far beyond the applicability range of simple mean-field wave functions. The newly introduced quantum number projections precisely reproduce the ground state degeneracy of the Kitaev spin liquids, in addition to their ground state energy. Our framework offers accurate solutions for the systems where strong electron correlation and spin-orbit interaction coexist.

Explore related subjects

cond-mat.str-el

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Moyuru Kurita, Youhei Yamaji, Satoshi Morita, Masatoshi Imada. 2015-11-08. Variational Monte Carlo Method in the Presence of Spin-Orbit Interaction and Its Application to the Kitaev and Kitaev-Heisenberg Model. https://doi.org/10.1103/physrevb.92.035122

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

KEEP EXPLORING

Related papers

arXiv2026

Exotic Spin Excitation Continuum in a Weakly Coupled Quantum Chainsaw Antiferromagnet

Collective motions in strongly interacting magnets involve many spins and are often described in terms of integer-spin excitations. However, in certain cases, the collective motion can behave as if these integer excitations break apart into smaller, particle-like entities with unusual properties. Such fractionalized excitations in quantum magnets are commonly associated either with topological order in two dimensions or with criticality in one dimension. It remains unclear how these distinct mechanisms are connected across a dimensional crossover. Here we investigate the Ti-based quantum antiferromagnet, $Cs_{8}LiNa_{3}Ti_{12}F_{48}$, in which $Ti^{3+}$ ($3d^{1}$, $S=1/2$) ions interact antiferromagnetically within distorted kagome planes. Our inelastic neutron scattering study on a single crystal reveals a frustrated network of weakly coupled spin-$1/2$ chainsaws, realizing a regime of dimensional frustration in which interchain couplings fail to establish coherent two-dimensional order. The magnetic excitation spectrum exhibits a strong continuum spanning the full measured momentum and energy phase space. In addition, the dynamic spin correlation function displays rod-like scattering in momentum space, indicating a quasi-one-dimensional nature of the magnetic correlations. These results point to fractionalized excitations with intrinsically directional character, demonstrating that signatures of one-dimensional criticality can persist within a two-dimensional lattice. Our findings establish anisotropic fractionalization as a distinct organizing principle for quantum-disordered states.

cond-mat.str-el↗
arXiv2026

Unraveling the Kagome Antiferromagnetic $3J$ Model and Its Materials: An Integrated Approach

We investigate the ground-state and finite-temperature properties of the kagome antiferromagnetic Heisenberg model with three inequivalent couplings, dubbed the $3J$ model, which is designed for the candidate Dirac quantum spin liquid (QSL) material YCu$_3$(OH)$_6$Br$_2$[Br$_{1-x}$(OH)$_x$] (see, e.g., Zeng et al., 2024). Employing large-scale density-matrix renormalization group (DMRG) supplemented by neural quantum states (NQS) simulations, we identify an intermediate QSL phase between two magnetically ordered phases. We also find that this QSL is separated from the kagome spin liquid ground state at the isotropic limit. To establish a direct comparison with experiments, we compute the specific heat of the model by means of advanced exponential (XTRG) and tangent-space (tanTRG) thermal tensor-network methods. In the magnetically ordered phase, the specific heat over temperature exhibits a shoulder at a temperature that is a fraction of the coupling strength $J_{h}$, which disappears in the QSL phase. These universal behaviors are consistent with the experimentally observed specific heat in $3J$ materials for both ordered and QSL candidate samples. Our work thus connects microscopic models with experimentally measurable signatures, exemplifying an integrated approach to understanding QSL phenomena in frustrated quantum magnets~ (see Meng et al., 2026), with $3J$ materials serving as a representative case and providing a foundation for future studies.

cond-mat.str-el↗
arXiv2026

Quantum-interference-driven orbital density wave and high-temperature superconductivity in trilayer nickelates

Intertwined charge-density-wave (CDW) and spin-density-wave (SDW) orders are a hallmark of high-temperature superconducting multilayer nickelates. In trilayer La4Ni3O_{10}, charge correlations develop at temperatures above the onset of long-range spin order, and the characteristic ordering wavevectors satisfy $Q_{cdw} \approx 2Q_{sdw}$. Here, using a density-wave equation with vertex corrections, we show that quantum interference between short-range SDW fluctuations at $q \approx Q_{sdw}$ on the outer NiO2 layers generates an inter-outer-layer bond order at $Q_{cdw} \approx 2 Q_{sdw}$. This bond order induces a pronounced inner-layer-centered orbital order, with antiphase modulations of the Ni $d_{3z^2-r^2}$ and $d_{x^2-y^2}$ occupations, producing strong orbital polarization but only weak total charge modulation. This intertwined bond-and-orbital order accounts for the layer-selective electronic reconstruction inferred from NMR/NQR and is consistent with Raman spectroscopy and scanning tunnelling microscopy measurements. The same orbital and spin fluctuations also cooperate to stabilize $s_{\pm}$-wave superconductivity through $M_z$ mirror-parity selection rules. Our results provide a unified microscopic framework for intertwined density-wave order and high-Tc superconductivity in multilayer nickelates.

cond-mat.str-el↗