Search

We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations. Our results show that (i) gauge invariance can be achieved within correlation-consistent Gaussian basis sets, (ii) the accuracy of QED-CCSD can be enhanced significantly by adding the standard perturbative triples correction without light-matter coupling, and (iii) there is a straightforward way to evaluate the differential expression for the photon occupation number that works in any gauge. The high accuracy and favorable computational scaling of our AFQMC approach will enable a broad range of applications. Besides polaritonic chemistry, the method opens a way to simulate extended QED matter systems., Comment: 10 pages, 7 figures

Carlo.jl is a Monte Carlo simulation framework written in Julia. It provides MPI-parallel scheduling, organized storage of input, checkpoint, and output files, as well as statistical postprocessing. With a minimalist design, it aims to aid the development of high-quality Monte Carlo codes, especially for demanding applications in condensed matter and statistical physics. This hands-on user guide shows how to implement a simple code with Carlo.jl and provides benchmarks to show its efficacy., Comment: 13 pages, 4 figures, code available at https://github.com/lukas-weber/Carlo.jl

Strong light-matter interactions as realized in an optical cavity provide a tantalizing opportunity to control the properties of condensed matter systems. Inspired by experimental advances in cavity quantum electrodynamics and the fabrication and control of two-dimensional magnets, we investigate the fate of a quantum critical antiferromagnet coupled to an optical cavity field. Using unbiased quantum Monte Carlo simulations, we compute the scaling behavior of the magnetic structure factor and other observables. While the position and universality class are not changed by a single cavity mode, the critical fluctuations themselves obtain a sizable enhancement, scaling with a fractional exponent that defies expectations based on simple perturbation theory. The scaling exponent can be understood using a generic scaling argument, based on which we predict that the effect may be even stronger in other universality classes. Our microscopic model is based on realistic parameters for two-dimensional magnetic quantum materials and the effect may be within the range of experimental detection., Comment: 16 pages, 10 figures

We examine the ground-state phase diagram and thermal phase transitions in a plaquettized fully frustrated bilayer spin-1/2 Heisenberg model. Based on a combined analysis from sign-problem free quantum Monte Carlo simulations, perturbation theory and free-energy arguments, we identify a first-order quantum phase transition line that separates two competing quantum-disordered ground states with dominant singlet formations on inter-layer dimers and plaquettes, respectively. At finite temperatures, this line extends to form a wall of first-order thermal transitions, which terminates in a line of thermal critical points. From a perturbative approach in terms of an effective Ising model description, we identify a quadratic suppression of the critical temperature scale in the strongly plaquettized region. Based on free-energy arguments we furthermore obtain the full phase boundary of the low-temperature dimer-singlet regime, which agrees well with the quantum Monte Carlo data., Comment: 7 pages, 6 figures

We report results from spin trimer-based cluster quantum Monte Carlo simulations for the thermodynamic properties of two-dimensional frustrated quantum antiferromagnets that are composed of weakly-coupled three-spin (trimer) clusters. In particular, we consider the spin-1/2 kagome lattice with a strong breathing distortion, and the triangle-square lattice model proposed previously for the cuprate La${}_4$Cu${}_3$MoO${}_{12}$. For both cases, we demonstrate that an appropriately chosen trimer-based computational basis allows us to significantly reduce the quantum Monte Carlo sign problem down to the low-temperature regime. Besides exploring the thermodynamic behavior for the triangle-square lattice model we also assess a mean field theory-based prediction for the onset of chiral order. For the breathing distorted kagome lattice model, we observe a robust two-peak structure in the specific heat, both in the quantum spin liquid and the lattice-nematic regimes., Comment: 10 pages, 12 figures

Quantum Monte Carlo (QMC) simulations constitute nowadays one of the most powerful methods to study strongly correlated quantum systems, provided that no "sign problem" arises. However, many systems of interest, including highly frustrated magnets, suffer from an average sign that is close to zero in standard QMC simulations. Nevertheless, a possible sign problem depends on the simulation basis, and here we demonstrate how a suitable choice of cluster basis can be used to eliminate or at least reduce the sign problem in highly frustrated magnets that were so far inaccessible to efficient QMC simulations. We focus in particular on the application of a two-spin (dimer)-based QMC method to the thermodynamics of the spin-1/2 Shastry-Sutherland model for SrCu$_2$(BO$_3$)$_2$., Comment: 6 pages including 4 figures; to appear in the proceedings of the XXXII IUPAP Conference on Computational Physics (CCP2021); v2: list of authors changed

We examine the thermal properties of the spin-1 Heisenberg antiferromagnet on the honeycomb lattice in the presence of an easy-plane single-ion anisotropy as well as the effects of an additional weak in-plane easy-axis anisotropy. In particular, using large-scale quantum Monte Carlo simulations, we analyze the scaling of the correlation length near the thermal phase transition into the ordered phase. This allows us to quantify the temperature regime above the critical point in which -- in spite of the additional in-plane easy-axis anisotropy -- characteristic easy-plane physics, such as near a Berezinskii-Kosterlitz-Thouless transition, can still be accessed. Our theoretical analysis is motivated by recent neutron scattering studies of the spin-1 compound BaNi${}_2$V${}_2$O${}_8$ in particular, and it addresses basic quantum spin models for generic spin-1 systems with weak anisotropies, which we probe over the full range of experimentally relevant correlation length scales., Comment: 15 pages, 16 figures

Dangling edge spins of two-dimensional quantum critical antiferromagnets display strongly enhanced spin correlations with scaling dimensions that fall outside of the classical theory of surface critical phenomena. We provide large-scale quantum Monte Carlo results for both spin and bond correlation functions for the case of the columnar dimer model in particular. Unlike the spin correlations, we find the bond correlations to differ starkly between the spin-1/2 and spin-1 case. Furthermore, we compare the corresponding scaling dimensions to recent theoretical predictions. These predictions are, in part, supported by our numerical data, but cannot explain our findings completely. Our results thus put further constraints on completing the understanding of dangling edge correlations, as well as surface phenomena in strongly-correlated quantum systems in general., Comment: 5 pages, 4 figures

The quantum phase diagram and critical behavior of two-dimensional Dirac fermions coupled to two compatible order-parameter fields with $O(N_1)\oplus O(N_2)$ symmetry is investigated. Recent numerical studies of such systems have reported evidence for non-Landau-Ginzburg-Wilson transitions and emergent $O(N_1+N_2)$ symmetry between the two ordered states, which has been interpreted within a scenario of deconfined quantum criticality in (2+1)-dimensional Dirac materials. Here, we provide two theoretical approaches to refine the phase diagrams of such systems. In the immediate vicinity of the multicritical point between the ordered phases and the semimetallic phase, we employ a non-perturbative field-theoretical analysis based on the functional renormalization group. For the particular case of $N_1=3$, $N_2=1$, we perform a large-scale quantum Monte Carlo analysis of the strong-coupling region, where both orders meet. Our findings support the robust emergence of enhanced symmetry at the multicritical point and suggest the transition between the two ordered phases to take place via a sequence of continuous transitions. In particular, we find that intermediate regimes of coexistence are present in the phase diagram for all values of $N_1$ and $N_2$., Comment: 4+9 pages, 3+4 figures, 1+0 tables

Dangling edge spins of dimerized two-dimensional spin-1 Heisenberg antiferromagnets are shown to exhibit nonordinary quantum critical correlations, akin to the scaling behavior observed in recently explored spin-1/2 systems. Based on large-scale quantum Monte Carlo simulations, we observe remarkable similarities between these two cases, and also examine the crossover to the fundamentally distinct behavior in the one-dimensional limit of strongly coupled edge spins. We complement our numerical analysis by a cluster mean-field theory that encompasses the qualitatively similar behavior for the spin-1 and the spin-1/2 case, and its dependence on the spatial edge spin configuration in a generic way., Comment: 11 pages, 12 figures

In computational biology and other sciences, researchers are frequently faced with a choice between several computational methods for performing data analyses. Benchmarking studies aim to rigorously compare the performance of different methods using well-characterized benchmark datasets, to determine the strengths of each method or to provide recommendations regarding suitable choices of methods for an analysis. However, benchmarking studies must be carefully designed and implemented to provide accurate, unbiased, and informative results. Here, we summarize key practical guidelines and recommendations for performing high-quality benchmarking analyses, based on our experiences in computational biology., Comment: Minor updates

Based on large-scale quantum Monte Carlo simulations, we examine the correlations along the edges of two-dimensional semi-infinite quantum critical Heisenberg spin-$1/2$ systems. In particular, we consider coupled quantum spin-dimer systems at their bulk quantum critical points, including the columnar-dimer model and the plaquette-square lattice. The alignment of the edge spins strongly affects these correlations and the corresponding scaling exponents, with remarkably similar values obtained for various quantum spin-dimer systems. We furthermore observe subtle effects on the scaling behavior from perturbing the edge spins that exhibit the genuine quantum nature of these edge states. Our observations furthermore challenge recent attempts that relate the edge spin criticality to the presence of symmetry-protected topological phases in such quantum spin systems., Comment: 9 pages, 11 figures, v2: as published