Evidence for an unconventional universality class from a two-dimensional dimerized quantum heisenberg model

The two-dimensional J-J' dimerized quantum Heisenberg model is studied on the square lattice by means of (stochastic series expansion) quantum Monte Carlo simulations as a function of the coupling ratio alpha=J'/J. The critical point of the order-disorder quantum phase transition in the J-J' model is determined as alpha_c=2.5196(2) by finite-size scaling for up to approximately 10 000 quantum spins. By comparing six dimerized models we show, contrary to the current belief, that the critical exponents of the J-J' model are not in agreement with the three-dimensional classical Heisenberg universality class. This lends support to the notion of nontrivial critical excitations at the quantum critical point.     

Guaranteeing total balance in Metropolis algorithm Monte Carlo simulations

The condition of detailed balance has long been used as a proxy for the more difficult-to-prove condition of total balance, which along with ergodicity is required to guarantee convergence of a Markov Chain Monte Carlo (MCMC) simulation to the correct probability distribution. However, some simple-to-program update schemes such as the sequential and checkerboard Metropolis algorithms are known not to satisfy detailed balance for such common systems as the Ising model.     

A new method to study phase transition in 3D Heisenberg model

It is shown that partial entropy, which is the classical analog of von Neumann entropy in quantum theory, is an effective tool to study the thermodynamic phase transitions in the physical systems. This method captures the intrinsic characters of critical fluctuations and does not need the pre-assumed order parameter. As an example, the finite temperature phase transition in the quantum three-dimensional spin-1/2 Heisenberg model is studied, where the stochastic series expansion quantum Monte Carlo method with operator-loop update is used. It is found that close to the critical temperature, the derivative of partial entropy displays a maximum value and shows finite size scaling behaviors, from which the critical temperature and critical exponents are determined.     

Quantum Monte Carlo study on the phase transition for a generalized two-dimensional staggered dimerized Heisenberg model

In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models,we study a generalized staggered dimer model named the J0-J1-J2 model,which corresponds to the staggered J-J ' model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and 0,respectively.Using the quantum Monte Carlo method,we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1 as a function of coupling ratio α=J2/J0.We extract all the critical values of the coupling ratio αc for these models,and we also obtain the critical exponents ν,β/ν,and η using different finite-size scaling anstz,.All these exponents are not consistent with the three-dimensional Heisenberg universality class,indicating some unconventional quantum ciritcial points in these models.     

Simulation of carrier capture in quantum well lasers due to strong inelastic scattering

The effects of strong inelastic scattering on carrier transport over and capture into the quantum wells of quantum well lasers are simulated. In contrast to most semiconductor devices, strong scattering is beneficial to the operation of quantum well lasers. However, such strong inelastic scattering in nanostructures can be expected to produce intermediate degrees of phase coherence, limiting the applicability of both classical models, such as Bethe thermionic emission theory, and commonly used quantum mechanical treatments, such as Fermi's Golden Rule. Two computational approaches are demonstrated for simulating such transport with intermediate degrees of phase coherence. First, absorbing potentials are used within Schrödinger's equation to represent inelastic scattering. This simple approach both exhibits much of the essential physics of such transport and is computationally efficient. Then a more rigorous approach, Schrödinger equation (based) Monte Carlo (SEMC), is demonstrated. While SEMC is rigorously quantum mechanical, the numerical algorithm has more in common with semiclassical Monte Carlo methods than path integral-based quantum Monte Carlo methods. Both of these methods demonstrate nonlinear variations in carrier capture with variations in scattering, and the destruction of quantum resonances for transmission over the quantum well.     

Bosonic superfluid-insulator transition in continuous space

We investigate the zero-temperature phase diagram of interacting Bose gases in the presence of a simple cubic optical lattice, going beyond the regime where the mapping to the single-band Bose-Hubbard model is reliable. Our computational approach is a new hybrid quantum Monte?Carlo method which combines algorithms used to simulate homogeneous quantum fluids in continuous space with those used for discrete lattice models of strongly correlated systems. We determine the critical interaction strength and optical lattice intensity where the superfluid-to-insulator transition takes place, considering also the regime of shallow optical lattices and strong interatomic interactions. The implications of our findings for the supersolid state of matter are discussed.     

Effects of random subject rotation on optimised diffusion gradient sampling schemes in diffusion tensor MRI

The choice of the number (N) and orientation of diffusion sampling gradients required to measure accurately the water diffusion tensor remains contentious. Monte Carlo studies have suggested that between 20 and 30 uniformly distributed sampling orientations are required to provide robust estimates of water diffusions parameters. These simulations have not, however, taken into account what effect random subject motion, specifically rotation, might have on optimised gradient schemes, a problem which is especially relevant to clinical diffusion tensor MRI (DT-MRI). Here this question is investigated using Monte Carlo simulations of icosahedral sampling schemes and in vivo data. These polyhedra-based schemes, which have the advantage that large N can be created from optimised subsets of smaller N, appear to be ideal for the study of restless subjects since if scanning needs to be prematurely terminated it should be possible to identify a subset of images that have been acquired with a near optimised sampling scheme. The simulations and in vivo data show that as N increases, the rotational variance of fractional anisotropy (FA) estimates becomes progressively less dependent on the magnitude of subject rotation (), while higher FA values are progressively underestimated as increases. These data indicate that for large subject rotations the B-matrix should be recalculated to provide accurate diffusion anisotropy information.     

Finite-temperature phase transitions in a two-dimensional boson Hubbard model

We study finite-temperature phase transitions in a two-dimensional boson Hubbard model with zero-point quantum fluctuations via Monte Carlo simulations of a quantum rotor model and construct the corresponding phase diagram. Compressibility shows a thermally activated gapped behavior in the insulating regime. Finite-size scaling of the superfluid stiffness clearly shows the nature of the Kosterlitz-Thouless transition. The transition temperature T(c) confirms a scaling relation T(c) proportional, rho(0)(x), with x=1.0. Some evidence of anomalous quantum behavior at low temperatures is presented.     

Kinematics of multigrid Monte Carlo

We study the kinematics of multigrid Monte Carlo algorithms by means of acceptance rates for nonlocal Metropolis update proposals. An approximation formula for acceptance rates is derived. We present a comparison of different coarse-to-fine interpolation schemes in free field theory, where the formula is exact. The predictions of the approximation formula for several interacting models are well confirmed by Monte Carlo simulations. The following rule is found: For a critical model with fundamental Hamiltonianþ(), the absence of critical slowing down can only be expected if the expansion of þ( +) in terms of the shift contains no relevant (mass) term. We also introduce a multigrid update procedure for non-abelian lattice gauge theory and study the acceptance rates for gauge groupSU(2) in four dimensions.     

Chern–Simons theory, 2d Yang–Mills, and Lie algebra wanderers

The dynamically triangulated random surface (DTRS) approach to Euclidean quantum gravity in two dimensions is considered for the case of the elemental building blocks being quadrangles instead of the usually used triangles. The well-known algorithmic tools for treating dynamical triangulations in a Monte Carlo simulation are adapted to the problem of these dynamical quadrangulations. The thus defined ensemble of 4-valent graphs is appropriate for coupling to it the 6- and 8-vertex models of statistical mechanics. Using a series of extensive Monte Carlo simulations and accompanying finite-size scaling analyses, we investigate the critical behaviour of the 6-vertex F model coupled to the ensemble of dynamical quadrangulations and determine the matter related as well as the graph related critical exponents of the model.     

Susceptibility amplitude ratio in the two-dimensional three-state Potts model

We analyze Monte Carlo simulation and series-expansion data for the susceptibility of the three-state Potts model in the critical region. The amplitudes of the susceptibility on the high- and the low-temperature sides of the critical point as extracted from the Monte Carlo data are in good agreement with those obtained from the series expansions and their (universal) ratio compares quite well with a recent quantum field theory prediction by Delfino and Cardy.     

Green's function Monte Carlo method combined with restricted Boltzmann machine approach to the frustrated J1-J2 Heisenberg model

Restricted Boltzmann machine (RBM) has been proposed as a powerful variational ansatz to represent the ground state of a given quantum many-body system. On the other hand, as a shallow neural network, it is found that the RBM is still hardly able to capture the characteristics of systems with large sizes or complicated interactions. In order to find a way out of the dilemma, here, we propose to adopt the Green's function Monte Carlo (GFMC) method for which the RBM is used as a guiding wave function. To demonstrate the implementation and effectiveness of the proposal, we have applied the proposal to study the frustrated J₁-J₂ Heisenberg model on a square lattice, which is considered as a typical model with sign problem for quantum Monte Carlo simulations. The calculation results demonstrate that the GFMC method can significantly further reduce the relative error of the ground-state energy on the basis of the RBM variational results. This encourages to combine the GFMC method with other neural networks like convolutional neural networks for dealing with more models with sign problem in the future.     

A new Monte Carlo power method for the eigenvalue problem of transfer matrices

We propose a new Monte Carlo method for calculating eigenvalues of transfer matrices leading to free energies and to correlation lengths of classical and quantum many-body systems. Generally, this method can be applied to the calculation of the maximum eigenvalue of a nonnegative matrix  such that all the matrix elements of Â^k are strictly positive for an integerk. This method is based on a new representation of the maximum eigenvalue of the matrix  as the thermal average of a certain observable of a many-body system. Therefore one can easily calculate the maximum eigenvalue of a transfer matrix leading to the free energy in the standard Monte Carlo simulations, such as the Metropolis algorithm. As test cases, we calculate the free energies of the square-lattice Ising model and of the spin-1/2XY Heisenberg chain. We also prove two useful theorems on the ergodicity in quantum Monte Carlo algorithms, or more generally, on the ergodicity of Monte Carlo algorithms using our new representation of the maximum eigenvalue of the matrixÂ.     

Probability-changing cluster algorithm for Potts models

We propose a new effective cluster algorithm of tuning the critical point automatically, which is an extended version of the Swendsen-Wang algorithm. We change the probability of connecting spins of the same type, p = 1-e(-J/k(B)T), in the process of the Monte Carlo spin update. Since we approach the canonical ensemble asymptotically, we can use the finite-size scaling analysis for physical quantities near the critical point. Simulating the two-dimensional Potts models to demonstrate the validity of the algorithm, we have obtained the critical temperatures and critical exponents which are consistent with the exact values; the comparison has been made with the invaded cluster algorithm.     

Monte Carlo simulation of quantum statistical lattice models

In this article we review recent developments in computational methods for quantum statistical lattice problems. We begin by giving the necessary mathematical basis, the generalized Trotter formula, and discuss the computational tools, exact summations and Monte Carlo simulation, that will be used to examine explicit examples. To illustrate the general strategy, the method is applied to an analytically solvable, non-trivial, model: the one-dimensional Ising model in a transverse field. Next it is shown how to generalized Trotter formula most naturally leads to different path-integral representations of the partition function by considering one-dimensional fermion lattice models. We show how to analyze the different representations and discuss Monte Carlo simulation results for one-dimensional fermions. Then Monte Carlo work on one- and two-dimensional spin-$\text{1}\text{2}$ models based upon the Trotter formula approach is reviewed and the more dedicated Handscomb Monte Carlo method is discussed. We consider electron-phonon models and discuss Monte Carlo simulation data on the Molecular Crystal Model in one, two and three dimensions and related one-dimensional polaron models. Exact numerical results are presented for free fermions and free bosons in the canonical ensemble. We address the main problem of Monte Carlo simulations of fermions in more than one dimension: the cancellation of large contributions. Free bosons on a lattice are compared with bosons in a box and the effects of finite size on Bose-Einstein condensation are discussed.     

Critical properties of an approximant of two-dimensional quantum XYZ models

It is proved that two-dimensional spin-1/2XYZ models can be mapped onto generalized Ashkin-Teller models, in the first approximation of a realization of the decomposition scheme proposed by Suzuki. Consequently, it is shown that a large class of quantum spin models can be investigated analytically within the present approximation. Some analytic and numerical results are explicitly obtained with respect to thermal and critical properties in some interesting cases. It is also pointed out that the present mapping suggests a procedure to overcome the well-known negative sign problem in performing Monte Carlo calculations of frustrated quantum spin models.     

Superfluid to Mott insulator quantum phase transition in a 2D permanent magnetic lattice

The accessibility of the critical parameters for the superfluid to Mott insulator quantum phase transition in a 2D permanent magnetic lattice is investigated. We determine the hopping matrix element J, the on-site interaction U, and hence the ratio J/U, in the harmonic oscillator wave function approximation. We show that for a range of realistic parameters the critical values of J/U, predicted by different methods for the Bose-Hubbard model in 2D, such as mean field theory and Monte Carlo simulations, are accessible in a 2D permanent magnetic lattice. The calculations are performed for a 2D permanent magnetic lattice created by two crossed arrays of parallel rectangular magnets plus a bias magnetic field.     

Phase diagram in the quantum XY model with long-range interactions

We study the d-dimensional quantum XY model with ferromagnetic long-range interaction decaying as r-p in terms of boson operators, by employing the coherent state path integral approach. We have obtained a finite critical temperature as a function of the dimension (d) for d2d the system becomes disordered at all temperatures. For the particular values p=3/2 and d=1 our theoretical calculations are comparable to those from Monte Carlo simulations.     

Supersolid Phase in One-Dimensional Hard-Core Boson Hubbard Model with a Superlattice Potential

The ground state of the one-dimensional hard-core boson Hubbard model with a superlattice potential is studied by quantum Monte Carlo methods. We demonstrate that besides the CDW phase and the Mott insulator phase, the supersolid phase emerges due to the presence of the superlattice potential, which reflects the competition with the hopping term. We also study the densities of sublattices and have a clear idea about the distribution of the bosons on the lattice.