Cluster Mean-field Theory Research Articles

Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems.

The cluster-based Mean Field method (cMF) and it is second order perturbative correction was introduced by Jiménez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small clusters, which are individually solved in the mean-field presence of each other. In that work, clusters with unpaired electrons are treated by allowing the α and β orbitals to spin polarize. While that provided significant energetic stabilization, the resulting cMF wave function was spin-contaminated, making it difficult to use as a reference state for spin-pure post-cMF methods. In this work, we propose the Restricted Open-shell cMF (RO-cMF) method, extending the cMF approach to systems with open-shell clusters, while not permitting spin-polarization. While the resulting RO-cMF energies are necessarily higher in energy than the unrestricted orbital cMF, the new RO-cMF provides a simple reference state for post-cMF methods that recover the missing intercluster correlations. We provide a detailed explanation of the method, and report demonstrative calculations of exchange coupling constants for three systems: a di-iron complex, a dichromium complex, and a dimerized organic radical. We also report the first perturbatively corrected RO-cMF-PT2 results as well.

Programmable order by disorder effect and underlying phases through dipolar quantum simulators

In this work, we study two different quantum simulators composed of molecules with dipole-dipole interaction through various theoretical and numerical tools. Our first result provides knowledge of the quantum order by disorder effect of the S=1/2 system, which is programmable in a quantum simulator composed of circular Rydberg atoms in the triangular optical lattice with a controllable diagonal anisotropy. When the numbers of up spins and down spins are equal, a set of subextensive degenerate ground states is present in the classical limit, composed of continuous strings whose configuration enjoys a large degree of freedom. Among all possible configurations, we focus on the stripe (up and down spins aligning straightly) and kinked (up and down spins forming zigzag spin chains) patterns. Adopting the the real space perturbation theory, we estimate the leading order energy correction when the nearest-neighbor spin exchange coupling, J, is considered, and the overall model becomes an effective XXZ model with a spatial anisotropy. Our calculation demonstrates a lifting of the degeneracy, favoring the stripe configuration. When J becomes larger, we adopt the infinite projected entangled-pair state (iPEPS) and numerically check the effect of degeneracy lifting. The iPEPS results show that even when the spin exchange coupling is strong the stripe pattern is still favored. Next, we study the dipolar bosonic model with tilted polar angle which can be realized through a quantum simulator composed of cold atomic gas with dipole-dipole interaction in an optical lattice. By placing the atoms in a triangular lattice and tilting the polar angle, the diagonal anisotropy can also be realized in the bosonic system. With our cluster mean-field theory calculation, we provide various phase diagrams with different tilted angles, showing the abundant underlying phases including the supersolid. Our proposal indicates realizable scenarios through quantum simulators in studying the quantum effect as well as extraordinary phases. We believe that our results indicated here can also become a good benchmark for two-dimensional quantum simulators. Published by the American Physical Society 2024

Linear Combinations of Cluster Mean-Field States Applied to Spin Systems.

We present an innovative cluster-based method employing linear combinations of diverse cluster mean-field states and apply it to describe the ground state of strongly correlated spin systems. In cluster mean-field theory, the ground state wave function is expressed as a factorized tensor product of optimized cluster states. While our prior work concentrated on a single cMF tiling, this study removes that constraint by combining different tilings of cMF states. Selection criteria, including translational symmetry and spatial proximity, guide this process. We present benchmark calculations for the one- and two-dimensional J1 - J2 and XXZ Heisenberg models. Our findings highlight two key aspects. First, the method offers a semiquantitative description of the 0.4 ≲ J2/J1 ≲ 0.6 regime of the J1 - J2 model─a particularly challenging regime for existing methods. Second, our results demonstrate the capability of our method to provide qualitative descriptions for all the models and regimes considered, establishing it as a valuable reference. However, the inclusion of additional (weak) correlations is necessary for quantitative agreement, and we explore methods to incorporate these extra correlations.

Symmetry-projected cluster mean-field theory applied to spin systems.

We introduce Sz spin-projection based on cluster mean-field theory and apply it to the ground state of strongly correlated spin systems. In cluster mean-fields, the ground state wavefunction is written as a factorized tensor product of optimized cluster states. In previous work, we have focused on unrestricted cluster mean-field, where each cluster is Sz symmetry adapted. We here remove this restriction by introducing a generalized cluster mean-field (GcMF) theory, where each cluster is allowed to access all Sz sectors, breaking Sz symmetry. In addition, a projection scheme is used to restore global Sz, which gives rise to the Sz spin-projected generalized cluster mean-field (SzGcMF). Both of these extensions contribute to accounting for inter-cluster correlations. We benchmark these methods on the 1D, quasi-2D, and 2D J1 - J2 and XXZ Heisenberg models. Our results indicate that the new methods (GcMF and SzGcMF) provide a qualitative and semi-quantitative description of the Heisenberg lattices in the regimes considered, suggesting them as useful references for further inter-cluster correlations, which are discussed in this work.

Finite temperature phases and excitations of bosons on a square lattice: a cluster mean field study

We study the finite temperature phases and collective excitations of hardcore as well as softcore bosons on a square lattice with nearest and next nearest neighbor interactions, focusing on the formation of various types of supersolid (SS) phases and their stability under thermal fluctuations. The interplay between the on-site, nearest, and next nearest neighbor interactions leads to various density ordering and structural transitions, which we have plotted out. Thermodynamic properties and phase diagrams are obtained by cluster mean field theory at finite temperatures, which includes quantum effects systematically, and they are compared with the single-site mean field (MF) results. We investigate the melting process of the SS phase to normal fluid (NF), which can occur in at least two steps due to the presence of two competing orders in the SS. A tetra-critical point exists at finite temperature and exhibits intriguing behavior, which is analyzed for different regimes of interactions. The phase diagrams reveal the different pathways of the thermal transition of SSs to the NF phase, for different interaction regimes, which can be accessible by thermal quench protocols used in recent experiments. We show how the phases and the transitions between them can be identified from the characteristic features of the excitation spectrum. We analyze the appearance of a low-energy gapped mode apart from the gapless sound mode in the SS phase, which is analogous to the gapped mode recently studied for dipolar SS phases. Finally, we discuss the relevance of the results of the present work in the context of ongoing experiments on ultracold atomic gases and newly observed SS phases.

Modelling of transport processes: Theory and simulations

The transport processes, being a non-equilibrium system, have been a point of interest for physicists since many years revealing and explaining several unexpected effects. Such systems are often dealt with an archetypal model, known as totally asymmetric simple exclusion process, with two different types of boundary conditions: open and periodic. Moreover, these models are analyzed in two varieties of dynamics, random sequential and parallel updates, even at the micro level which play an important role in the global dynamics of the system. On contrary to the random sequential rule, the parallel updates introduce correlations in the system. Using theoretical and numerical methods in the framework based on mean-field approaches, the system properties are analyzed in both transient and steady state.•Both the updating rules are realized using Monte Carlo simulations.•In simplest form, mean-field approach ignores all the correlations and the results coincide with the random sequential update.•Correlations are induced in the system due to parallel update, therefore, a cluster mean-field theory is also discussed to handle them.

Quantum phase transition in the one-dimensional Dicke-Hubbard model with coupled qubits

We study the ground state phase diagram of a one-dimensional two qubits Dicke-Hubbard model with XY qubit-qubit interaction. We use a numerical method combing the cluster mean-field theory and the matrix product state(MPS) to obtain the exact wave function of the ground state. When counter-rotating wave terms(CRTs) in the qubit-cavity coupling are neglected, we observe a rich phase diagram including a quantum phase transition between the Mott-insulating phase and the superfluid phase. This phase transition can be either the first-order or the second-order type depending on whether the total angular momentum changes across the phase diagram. Moreover, we observe two quantum triple points, at which three different phases coexist, with both positive and negative XY interactions. By further considering the effect of CRTs, we find that the main feature in the previous phase diagram, including the existence of quantum triple points, is retained. We also show that CRTs extremely demolish the non-local correlations in the coherent phase.

Frustrated mixed-spin chains: Three-site interactions and flat-band magnons

We investigate the ground-state phase diagram of frustrated mixed-spin (1, 1/2) chains with three-site four-spin interactions employing different approaches, such as cluster mean field theory, cluster variational method, and spin-wave theory. The interplay of next-nearest-neighbor and three-site interactions leads to a plethora of magnetic and nonmagnetic phases in the ground-state phase diagram. We show that aside from the ferromagnetic and Neel orders, the ground state possesses a magnetic phase in which magnon excitations are dispersionless. The emergence of flat-band magnons is a consequence of the inhomogeneity of our frustrated mixed-spin chains and does not occur in similar uniform spin chains. We also demonstrate that the presence of three-site interaction gives rise to various nonmagnetic phases, such as antiferroquadrupole order and quantum spin-liquid phase.

Nonlocal interactions and supersolidity of moiré excitons

Heterobilayer transition metal dichalcogenide (TMDC) moir\'e systems provide an ideal framework to investigate strongly correlated physics. Here we theoretically study bosonic many-body phases of excitons in moir\'e TMDCs. By using two moir\'e models and cluster mean-field theory, we reveal that, due to nonlocal Coulomb interactions, moir\'e excitons can feature exotic supersolid phases, i.e., superfluids of broken translational invariance, and correlated insulating states. The correlated phases exist at experimentally accessible temperatures and are tunable via the twist angle and exciton density.

Cluster mean field plus density matrix renormalization theory for the Bose Hubbard models

The cluster mean-field with density matrix renormalization (CMFT + DMRG) method which combines the simplicity of the mean-field theory and the numerical power of the density-matrix renormalization group method is applied to understand the quantum phases of the one-dimensional Bose–Hubbard models. We show that the CMFT + DMRG method is an effective numerical technique with moderate computational resources to determine relevant order parameters and correlation functions of large one-dimensional systems. We apply the CMFT + DMRG for the Bose Hubbard and extended Bose Hubbard models to account for the superfluid, Mott insulator, and density wave phases in these models. Our results are in good agreement with the known phase diagram of these models, demonstrating the efficacy of this method.

Nonlocal Correlation and Entanglement of Ultracold Bosons in the 2D Bose–Hubbard Lattice at Finite Temperature

AbstractThe temperature‐dependent behavior emerging in the vicinity of the superfluid (SF) to Mott‐insulator (MI) transition of interacting bosons in a 2D optical lattice, described by the Bose–Hubbard model is investigated. The equilibrium phase diagram at finite‐temperature is computed using the cluster mean‐field (CMF) theory including a finite‐cluster‐size‐scaling. The SF, MI, and normal fluid (NF) phases are characterized as well as the transition or crossover temperatures between them are estimated by computing physical quantities such as the superfluid fraction, compressibility and sound velocity using the CMF method. It is found that the nonlocal correlations included in a finite cluster, when extrapolated to infinite size, leads to quantitative agreement of the phase boundaries with quantum Monte Carlo (QMC) results as well as with experiments. Moreover, it is shown that the von Neumann entanglement entropy within a cluster corresponds to the system's entropy density and that it is enhanced near the SF–MI quantum critical point (QCP) and at the SF–NF boundary. The behavior of the transition lines near this QCP, at and away from the particle‐hole (p–h) symmetric point located at the Mott‐tip, is also discussed. The results obtained by using the CMF theory can be tested experimentally using the quantum gas microscopy method.

Cluster mean-field theory accurately predicts statistical properties of large-scale DNA methylation patterns.

The accurate establishment and maintenance of DNA methylation patterns is vital for mammalian development and disruption to these processes causes human disease. Our understanding of DNA methylation mechanisms has been facilitated by mathematical modelling, particularly stochastic simulations. Megabase-scale variation in DNA methylation patterns is observed in development, cancer and ageing and the mechanisms generating these patterns are little understood. However, the computational cost of stochastic simulations prevents them from modelling such large genomic regions. Here, we test the utility of three different mean-field models to predict summary statistics associated with large-scale DNA methylation patterns. By comparison to stochastic simulations, we show that a cluster mean-field model accurately predicts the statistical properties of steady-state DNA methylation patterns, including the mean and variance of methylation levels calculated across a system of CpG sites, as well as the covariance and correlation of methylation levels between neighbouring sites. We also demonstrate that a cluster mean-field model can be used within an approximate Bayesian computation framework to accurately infer model parameters from data. As mean-field models can be solved numerically in a few seconds, our work demonstrates their utility for understanding the processes underpinning large-scale DNA methylation patterns.

Spin- S impurities with XXZ anisotropy in a spin- 12 Heisenberg chain

We study the effect of anisotropy of spin-$S$ impurities on an antiferromagnetic SU(2) Heisenberg chain. The magnetic impurities are assumed to have an XXZ-type anisotropic exchange with its neighboring sites. First, using density-matrix renormalization group technique. we examine spin-spin correlation function, instability of N\'eel order, and local spin susceptibility in the presence of a single spin-$S$ impurity. Based on the results, we find that the types of spin-$S$ impurities are classified into two groups: $\rm(\hspace{.18em}i\hspace{.18em})$ nonmagnetic and $S=1$ impurities enhance only short-range antiferromagnetic correlation and $\rm(\hspace{.08em}ii\hspace{.08em})$ $S=1/2$ and $S>1$ impurities can, in contrast, stabilize a long-range N\'eel order in the disordered SU(2) Heisenberg chain. Then, we focus on the case of $S=1/2$ impurity as a representative of $\rm(\hspace{.08em}ii\hspace{.08em})$ and investigate the evolution of some experimentally observable quantities such as magnetization, specific heat, and magnetic susceptibility, as a function of concentration and XXZ anisotropy strength of the impurity. We confirm that the N\'eel order is induced in the bulk spin chain in the presence of finite amount of easy-axis XXZ $S=1/2$ impurities. Furthermore, we recover some of the aforementioned features using cluster mean-field theory, which allows us to present results on experimentally accessible quantities at finite temperatures. Interestingly, in the presence of uniform magnetic field, the total magnetization exhibits a pseudo-gap behavior for low values of applied field. We also discuss the dependence of NMR spectrum on various XXZ impurities and identify that the spin state of Co impurity in SrCu$_{0.99}$Co$_{0.01}$O$_2$ is $S = 3/2$.

Clustered superfluids in the one-dimensional Bose-Hubbard model with extended correlated hopping

Bosonic lattice systems with non-trivial interactions represent an intriguing platform to study exotic phases of matter. Here, we study the effects of extended correlated hopping processes in a system of bosons trapped in a lattice geometry. The interplay between single particle tunneling terms, correlated hopping processes and on-site repulsion is studied by means of a combination of exact diagonalization, strong coupling expansion and cluster mean field theory. We identify a rich ground state phase diagram where, apart the usual Mott and superfluid states, superfluid phases with interesting clustering properties occur.

Magnetic field induced phase transitions of the triangular spin model

Motivated by a recent inelastic neutron scattering experiment on $\mathrm{YbMgGaO}_4$ \cite{William2019}, we reinvestigate the homogeneous spin model on the triangular lattice. Using the cluster mean-field theory, we study the phase diagram and the magnetic-field-induced phase transition. We find that the phase boundary between the stripe state and the $120^{\circ}$ antiferromagnetic state is broadened by the magnetic field, leading to a field-induced phase transition. This phase transition is suppressed by the next-nearest neighbor exchange interaction $J_2/J_1$ and vanishes as $J_2/J_1>0.13$. We find a parameter space at $J_2/J_1=0.1$, in which the field-induce transition can be achieved and the deviation of theoretical spin excitation energies from experimental data is only $5.4\%$. Our results imply that an effective homogeneous spin model still works in $\mathrm{YbMgGaO}_4$.

Correlated cluster mean-field theory for Ising-like spin systems

The correlated cluster mean-field (CCMF) theory is an approximative method that have been applied to the study of spin-1∕2 Hamiltonians, providing accurate results for several magnetic systems. In this paper, we review the method applications and extend its framework to the study of Ising-like systems with spin S>1∕2. Our investigation of the spin-1 ferromagnet on honeycomb, square and simple cubic lattices showed that the CCMF method results can be compared to state-of-the-art methods. We also present the method application for higher spin (3∕2≤S≤5∕2) and mixed-spin systems on the honeycomb lattice, comparing our findings with other techniques. As a result, the reduced critical temperature obtained within the CCMF theory overestimates by only 5% the exact result for the mixed spin-(1,1∕2) system.

Cluster mean-field theory studies of the frustrated two-dimensional quantum-mechanical [formula omitted] Heisenberg model

The phase diagrams of the two-dimensional quantum-mechanical Heisenberg model with antiferromagnetic nearest and next-nearest neighbor exchange interaction is investigated with the cluster mean-field theory. The four different scenarios considered are the J1−J2 model with only S=1∕2 spins, the J1−J2 model with only S=1 spins, and the mixed S=1∕2 and S=1J1−J2 model. Within the ferrimagnetic J1−J2 model, two different configurations of the spin order are assumed and investigated: checkerboard-like order of the S=1∕2 and S=1 spins, and a line order, where the S=1∕2, respectively, S=1 sublattice spins are ordered along lines which itself are ordered in a periodic sequence. The phase diagrams are characterized by calculating the energy per atom E and the magnetization m=|〈Sz〉|. In the antiferromagnetic S=1∕2J1−J2 model, the quantum states and the entanglement (von Neumann entropy) are investigated as a function of J2∕J1.

Investigation of the magnetic phase diagram of the 2D ferrimagnetic J 1–J 2 model

The zero-temperature phase diagram and spin dynamics of the 2D ferrimagnetic J 1–J 2 model with (S 1, S 2) = (1/2, 1) are investigated using the time-dependent cluster mean-field theory (t-CMFT). The t-CMFT enables the investigation of the quantum-mechanical as well as semi-classical phase diagram and spin dynamics by control of the entanglement. For the characterization of the ferrimagnetic system, the magnetization, the energy per atom, the cluster quantum states and the von Neumann entropy have been determined.

Phases and collective modes of bosons in a triangular lattice at finite temperature: A cluster mean field study

Motivated by the realization of Bose-Einstein condensates (BEC) in non-cubic lattices, in this work we study the phases and collective excitation of bosons with nearest neighbor interaction in a triangular lattice at finite temperature, using mean field (MF) and cluster mean field (CMF) theory. We compute the finite temperature phase diagram both for hardcore and softcore bosons, as well analyze the effect of correlation arising due to lattice frustration and interaction systematically using CMF method. A semi-analytic estimate of the transition temperatures between different phases are derived within the framework of MF Landau theory, particularly for hardcore bosons. Apart from the usual phases such as density waves (DW) and superfluid (SF), we also characterize different supersolids (SS). These phases and their transitions at finite temperature are identified from the collective modes. The low lying excitations, particularly Goldstone and Higgs modes of the supersolid can be detected in the ongoing cold atom experiments.

Competing quantum phases of hard-core bosons with tilted dipole-dipole interaction

Different quantum phases of hard-core boson induced by dipole-dipole interaction with varying angles of polarization are discussed in this work. We consider the two most influential leading terms with anisotropy due to the tilted polarization of the on-site boson in the square lattice. To ensure the concreteness of this truncation, we compare our phase diagrams, obtained numerically from cluster mean-field theory (CMFT) and infinite projected entangled-pair state (iPEPS), with that of the long-range interacting model from quantum Monte Carlo. Next, we focus on the case where the azimuthal angle is fixed to $\phi = \pi/4$. Using the mean-field analysis where the quantum spin operators are replaced by $c$-numbers, we aim to search for the underlying phases, especially the supersolid. Our results show a competing scenario mainly between two ordered phases with different sizes of unit cell, where first-order transition takes place in between them. With the help of CMFT and variational iPEPS, the phase boundaries predicted by the mean-field theory are determined more precisely. Our discoveries elucidate the possible underlying supersolid phases which might be seen in the ultracold experiments with strongly dipolar atoms. Moreover, our results indicate that an effective triangular optical lattice can be realized by fine tuning the polarization of dipoles in a square lattice.