Continuous-time Quantum Monte Carlo Method Research Articles

Complete replica solution for the transverse field Sherrington-Kirkpatrick spin glass model with continuous-time quantum Monte Carlo method

Complete replica solution for the transverse field Sherrington-Kirkpatrick spin glass model with continuous-time quantum Monte Carlo method

Grassmann time-evolving matrix product operators for equilibrium quantum impurity problems

Tensor-network-based methods are promising candidates to solve quantum impurity problems (QIP). They are free of sampling noises and the sign problem compared to state-of-the-art continuous-time quantum Monte Carlo methods. Recent progress made in tensor-network-based impurity solvers is to use the Feynman–Vernon influence functional to integrate out the bath analytically, retaining only the impurity dynamics and representing it compactly as a matrix product state. The recently proposed Grassmann time-evolving matrix product operator (GTEMPO) method is one of the representative methods in this direction. In this work, we systematically study the performance of GTEMPO in solving equilibrium QIPs at a finite temperature with a semicircular spectrum density of the bath. Our results show that its computational cost would generally increase as the temperature goes down and scale exponentially with the number of orbitals. In particular, the single-orbital Anderson impurity model can be efficiently solved with this method, for two orbitals we estimate that one could possibly reach inverse temperature β ≈ 20 if high-performance computing techniques are utilized, while beyond that only very high-temperature regimes can be reached in the current formalism. Our work paves the way to apply GTEMPO as an imaginary-time impurity solver.

Development of an efficient impurity solver in dynamical mean field theory for multiband systems: Iterative perturbation theory combined with parquet equations

Although several impurity solvers in the dynamical mean field theory (DMFT) have been proposed, especially in multi-band systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this study, we re-interpret the iterative perturbation theory (IPT) as an approximation which captures the strong correlation effects by mimicking the particular frequency structures of the exact full vertex, and extend it such that it can have efficiency and reliability simultaneously by modifying IPT vertex using the parquet equations. We apply this method to several models to evaluate their validity. We confirm that our method shows good agreements with the numerically exact continuous-time quantum Monte Carlo method in the single-site DMFT calculation.

First-order metal–ferromagnetic insulator phase transition induced by Rashba spin-orbit coupling on the puckered honeycomb lattice

We investigate the first-order metal–ferromagnetic insulator phase transition on the puckered honeycomb lattice, combining the cellular dynamical mean field theory with the continuous-time quantum Monte Carlo method. By analyzing the interplay among intrinsic spin–orbit coupling (SOC), Rashba SOC and on-site interaction, we show that the ferromagnetic (FM) order and the antiferromagnetic (AFM) order occur in different regimes. Rashba SOC allows the electron spin flipping, which leads to the phase transition from the metal to FM insulator induced by the increasing on-site interaction. In contrast to the usual continuous metal–antiferromagnetic insulator phase transition, we find that the metal–ferromagnetic insulator transition is first-order by computing the double occupancy. Furthermore, the complete phase diagrams of the Rashba SOC, on-site interaction and temperature are also demonstrated.

Channel-selective non-Fermi liquid behavior in the two-channel Kondo lattice model under a magnetic field

Stimulated by anomalous behaviors found in non-Kramers $f$-electron systems in an applied magnetic field, we study a two-channel Kondo lattice model by using a cluster extension of the dynamical mean-field theory combined with the continuous-time quantum Monte Carlo method. We include the effect of the external magnetic field in two ways: the Zeeman coupling to conduction electron spins and an effective coupling to the quadrupole degree of freedom through the crystalline electric field splitting. We show that the magnetic field suppresses the antiferroic-spin order (physically, corresponding to the antiferroic-quadrupole order), and yields a channel-selective non-Fermi liquid state where one of the two channels (physically, spin-up or -down) exhibits non-Fermi liquid behavior while the other shows Fermi liquid behavior, before entering the Fermi liquid regime in higher fields. This anomalous state appears in a dome-shaped region which extends from inside the antiferroic-spin ordered phase to the paramagnetic phase. We find that the composite correlation, which is a measure of differentiation in the Kondo coupling between the two channels, is enhanced in this dome-shaped region. We also find that the specific heat coefficient is enhanced in this region in the paramagnetic side, indicating heavy fermion behavior not only in the vicinity of the critical field where the antiferroic-spin order vanishes but also in a certain region of the field and temperature. We discuss the results in comparison with the ordinary Kondo lattice model. We also discuss the implication of our findings to the peculiar behavior observed in the 1-2-20 compounds such as $\rm{PrIr_2Zn_{20}}$, $\rm{PrRh_2Zn_{20}}$, and $\rm{PrV_2Al_{20}}$ under a magnetic field.

Imaginary-time matrix product state impurity solver in a real material calculation: Spin-orbit coupling in Sr2RuO4

Using an imaginary-time matrix-product state (MPS) based quantum impurity solver we perform a realistic dynamical mean-field theory (DMFT) calculation combined with density functional theory (DFT) for Sr$_2$RuO$_4$. We take the full Hubbard-Kanamori interactions and spin-orbit coupling (SOC) into account. The MPS impurity solver works at essentially zero temperature in the presence of SOC, a regime of parameters currently inaccessible to continuous-time quantum Monte Carlo (CTQMC) methods, due to a severe sign problem. We show that earlier results obtained at high temperature, namely that the diagonal self-energies are nearly unaffected by SOC and that interactions lead to an effective enhancement of the SOC, hold even at low temperature. We observe that realism makes the numerical solution of the impurity model with MPS much more demanding in comparison to earlier works on Bethe lattice models, requiring several algorithmic improvements.

Continuous Time Quantum Monte Carlo in Combination with Machine Learning on the Hubbard Model

The acceleration of exact continuous time quantum Monte Carlo (CTQMC) approaches in multi-site or multi-orbital systems is extremely interesting work, because these approaches are very time-consuming in terms of numerical computation and might account for the nature of exotic behaviors such as high-temperature superconductivity and Mott insulator behavior observed in the strongly correlated materials. We extend the recently developed interaction-expansion CTQMC method in combination with a machine learning (CTQMC+ML) approach for the single-site and single-orbital systems to multi-site and multi-orbital ones. This method can be applied to explore the nonlocal correlation effects in lattice models and to study the electronic structure of real materials via an ab-initio density functional theory plus dynamical mean field theory approach. We find that our CTQMC+ML method for multi-site (and multi-orbital) systems accurately predicts the impurity Green’s function with less computational time than the CTQMC approaches, as in the case of the single-site and single-orbital version.

Dominant charge density wave correlations in the Holstein model on the half-filled square lattice

We use an unbiased, continuous-time quantum Monte Carlo method to address the possibility of a zero-temperature phase without charge-density-wave (CDW) order in the Holstein and, by extension, the Holstein-Hubbard model on the half-filled square lattice. In particular, we present results spanning the whole range of phonon frequencies, allowing us to use the well understood adiabatic and antiadiabatic limits as reference points. For all parameters considered, our data suggest that CDW correlations are stronger than pairing correlations even at very low temperatures. These findings are compatible with a CDW ground state that is also suggested by theoretical arguments.

Accelerated continuous time quantum Monte Carlo method with machine learning

An acceleration of continuous time quantum Monte Carlo (CTQMC) methods is a potentially interesting branch of work as they are matchless as impurity solvers of a density functional theory in combination with a dynamical mean field theory approach for the description of electronic structures of strongly correlated materials. The inversion of the $k \times k$ matrix given by the diagram expansion order $k$ in the CTQMC update and the multiplication of the $k \times k$ matrix and the non-interacting Green's function to measure the impurity Green's function are computationally time-consuming. Here, we propose the CTQMC method in combination with a machine learning technique, which would eliminate the need for multiplication of the matrix with the non-interacting Green's function. This method predicts the accurate impurity Green's function and double occupancy at low temperature, and also considers the physical properties of high Matsubara frequency in a much shorter computational time than the conventional CTQMC method.

Bose-Fermi Anderson model with SU(2) symmetry: Continuous-time quantum Monte Carlo study

In quantum critical heavy fermion systems, local moments are coupled to both collective spin fluctuations and conduction electrons. As such, the Bose-Fermi Kondo model, describing the coupling of a local moment to both a bosonic and a fermionic bath, has been of extensive interest. For the model in the presence of SU(2) spin rotational symmetry, questions have been raised about its phase diagram. Here we develop a version of continuous-time Quantum Monte Carlo (CT-QMC) method suitable for addressing this issue; this procedure can reach sufficiently low temperatures while preserving the SU(2) symmetry. Using this method for the Bose-Fermi Anderson model, we clarify the renormalization-group fixed points and the phase diagram for the case with a constant fermionic-bath density of states and a power-law bosonic-bath spectral function $\rho_{b}(\omega) \propto \omega^{s}$ ($0<s<1$). We find two types of Kondo destruction QCP, depending on the power-law exponent $s$ in the bosonic bath spectrum. For $s^{*}<s<1$, both types of QCPs exist and, in the parameter regime accessible by an analytical $\epsilon$-expansion renormalization-group calculation (here $\epsilon=1-s$), the CT-QMC result is fully consistent with prior predictions by the latter method. For $s<s^{*}$, there is only one type of QCP. At both type of Kondo destruction QCPs, we find that the exponent of the local spin susceptibility $\eta$ obeys the relation $\eta=\epsilon$, which has important implications for Kondo destruction QCP in the Kondo lattice problem.

Efficient implementation of the continuous-time interaction-expansion quantum Monte Carlo method

We describe an open-source implementation of the continuous-time interaction-expansion quantum Monte Carlo method for cluster-type impurity models with onsite Coulomb interactions and complex Weiss functions. The code is based on the ALPS libraries. Program summaryProgram Title: ALPS CT-INTProgram Files doi:http://dx.doi.org/10.17632/h2vsp2t84r.1Licensing provisions: GPLv3Programming language:C++, MPI for parallelization.External routines/libraries: ALPSCore libraries, Eigen3, Boost.Nature of problem: Quantum impurity problemSolution method: Continuous-time interaction expansion quantum Monte Carlo

Quantum critical phenomena in heat transport via a two-state system

We present a theoretical study of the quantum critical behavior in heat transport via a two-state system with sub-ohmic reservoirs. We calculate the temperature dependence of the thermal conductance near the quantum phase transition via the continuous-time quantum Monte Carlo method and discuss its critical exponents. We also propose a superconducting circuit to realize the sub-ohmic spin-boson model that can be used to observe quantum critical phenomena.

Field-Induced Transitions in Anisotropic Kondo Lattice — Application to CeT2Al10 —

The magnetic properties of an anisotropic Kondo lattice are investigated under a magnetic field using dynamical mean field theory and the continuous-time quantum Monte Carlo method. The magnetic phase diagram is determined from the temperature dependence of both uniform and staggered magnetizations in magnetic fields. We find a spin-flop transition inside the antiferromagnetic (AF) phase, whose transition field increases with increasing Kondo coupling while the AF transition temperature decreases. These results cannot be described by a simple spin Hamiltonian and are consistent with the experimental results of the field-induced transition observed in CeT2Al10 (T = Ru, Os). The anisotropic susceptibilities of CeT2Al10 are reproduced in the whole temperature range by incorporating the effects of the crystalline electric field (CEF) in the anisotropic Kondo lattice. We also propose a possible explanation for the difference in anisotropies between the magnetic susceptibility and AF moments observed in experim...

Temperature evolution of spin dynamics in two- and three-dimensional Kitaev models: Influence of fluctuating Z2 flux

The long-sought quantum spin liquid is a quantum-entangled magnetic state leading to the fractionalization of spin degrees of freedom. Quasiparticles emergent from the fractionalization affect not only the ground state properties but also thermodynamic behavior in a peculiar manner. We here investigate how the spin dynamics evolves from the high-temperature paramagnet to the quantum spin liquid ground state, for the Kitaev spin model describing the fractionalization into itinerant matter fermions and localized $Z_2$ gauge fluxes. Beyond the previous study [J. Yoshitake, J. Nasu, and Y. Motome, Phys. Rev. Lett. $\textbf{117}$, 157203 (2016)], in which the mean-field nature of the cluster dynamical mean-field theory prevented us from studying low-temperature properties, we develop a numerical technique by applying the continuous-time quantum Monte Carlo (CTQMC) method to statistical samples generated by the quantum Monte Carlo (QMC) method in a Majorana fermion representation. This QMC+CTQMC method is fully unbiased and enables us to investigate the low-temperature spin dynamics dominated by thermally excited gauge fluxes, including the unconventional phase transition caused by gauge flux loops in three dimensions, which was unreachable by the previous methods. We apply this technique to the Kitaev model in both two and three dimensions. Our results clearly distinguish two cases: while the dynamics changes smoothly through the crossover in the two-dimensional honeycomb case, it exhibits singular behaviors at the phase transition in the three-dimensional hyperhoneycomb case. We show that the low-temperature spin dynamics is a sensitive probe for thermally fluctuating gauge fluxes that behave very differently between two and three dimensions.

Correlation effects in superconducting quantum dot systems

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

Majorana dynamical mean-field study of spin dynamics at finite temperatures in the honeycomb Kitaev model

A prominent feature of quantum spin liquids is fractionalization of the spin degree of freedom. Fractionalized excitations have their own dynamics in different energy scales, and hence, affect finite-temperature ($T$) properties in a peculiar manner even in the paramagnetic state harboring the quantum spin liquid state. We here present a comprehensive theoretical study of the spin dynamics in a wide $T$ range for the Kitaev model on a honeycomb lattice, whose ground state is such a quantum spin liquid. In this model, the fractionalization occurs to break up quantum spins into itinerant matter fermions and localized gauge fluxes, which results in two crossovers at very different $T$ scales. Extending the previous study for the isotropic coupling case [J. Yoshitake, J. Nasu, and Y. Motome, Phys. Rev. Lett. ${\textbf 117}$, 157203 (2016)], we calculate the dynamical spin structure factor, the NMR relaxation rate, and the magnetic susceptibility while changing the anisotropy in the exchange coupling constants, by using the dynamical mean-field theory and the continuous-time quantum Monte Carlo method based on a Majorana fermion representation. We find that the system exhibits peculiar behaviors below the high-$T$ crossover whose temperature is comparable to the average of the exchange constants, reflecting the spin fractionalization in the paramagnetic region. Among them, the dichotomy between the static and dynamical spin correlations is unusual behavior hardly seen in conventional magnets. We discuss the relation between the dichotomy and the spatial configuration of gauge fluxes. Our results could stimulate further experimental and theoretical analyses of candidate materials for the Kitaev quantum spin liquids.

Recommender engine for continuous-time quantum Monte Carlo methods.

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Cluster Size Effects on Electronic Reconstruction in Quasiperiodic System

We study the extended Anderson model on a two-dimensional Penrose lattice to discuss how the electronic reconstruction in the valence is realized at low temperatures. Making use of the real-space dynamical mean-field theory combined with the continuous-time quantum Monte Carlo method, we find that inhomogeneous electronic distribution appears at low temperatures. The system size dependence is also addressed.

Continuous-time hybridization expansion quantum impurity solver for multi-orbital systems with complex hybridizations

We describe an open-source implementation of the continuous-time hybridization-expansion quantum Monte Carlo method for impurity models with general instantaneous two-body interactions and complex hybridization functions. The code is built on an updated version of the core libraries of ALPS (Applications and Libraries for Physics Simulations) [ALPSCore libraries]. Program summaryProgram title: ALPSCore CT-HYBProgram Files doi: “ http://dx.doi.org/10.17632/dyhhx6g4md.1”Licensing provisions: GPLv3Programming language:C++, MPI for parallelization.Nature of problem: Quantum impurity problemSolution method: Continuous-time hybridization-expansion quantum Monte CarloExternal routines/libraries: ALPSCore libraries, Eigen3, Boost.

Continuous-time quantum Monte Carlo for fermion-boson lattice models: Improved bosonic estimators and application to the Holstein model

We extend the continuous-time interaction-expansion quantum Monte Carlo method with respect to measuring observables for fermion-boson lattice models. Using generating functionals, we express expectation values involving boson operators, which are not directly accessible because simulations are done in terms of a purely fermionic action, as integrals over fermionic correlation functions. We also demonstrate that certain observables can be inferred directly from the vertex distribution, and present efficient estimators for the total energy and the phonon propagator of the Holstein model. Furthermore, we generalize the covariance estimator of the fidelity susceptibility, an unbiased diagnostic for phase transitions, to the case of retarded interactions. The new estimators are applied to half-filled spinless and spinful Holstein models in one dimension. The observed renormalization of the phonon mode across the Peierls transition in the spinless model suggests a soft-mode transition in the adiabatic regime. The critical point is associated with a minimum in the phonon kinetic energy and a maximum in the fidelity susceptibility.