Incommensurate phases in the two-dimensional XY model with Dzyaloshinskii-Moriya interactions.

The two-dimensional XY model with Dzyaloshinskii-Moriya interaction has been studied through extensive Monte Carlo simulations. A hybrid algorithm consisting of single-spin Metropolis and Swendsen-Wang cluster-spin updates has been employed. Single histogram techniques have been used to obtain the thermodynamic variables of interest and finite-size-scaling analysis has led to the phase transition behavior in the thermodynamic limit. Fluctuating boundary conditions have been utilized in order to match the incommensurability between the spin structures and the finite lattice sizes due to the Dzyaloshinskii-Moriya interaction. The effects of the fluctuating boundary conditions have been analyzed in detail in both commensurate and incommensurate cases. The Berezinskii-Kosterlitz-Thouless transition temperature has been obtained as a function of the Dzyaloshinskii-Moriya interaction and the results are in excellent agreement with the exact equation for the transition line. The spin-spin correlation function critical exponent has been computed as a function of the Dzyaloshinskii-Moriya interaction and temperature. In the incommensurate cases, optimal sizes for the finite lattices and the distribution of the boundary shift angle have been extracted. Analysis of the low temperature configurations and the corresponding vortex-antivortex pairs have also been addressed in some regions of the phase diagram.

Simulation evidence for nonlocal interface models: two correlation lengths describe complete wetting.

Monte Carlo simulations of (fluctuating) interfaces in Ising models confined between competing walls at temperatures above the wetting transition are presented and various correlation functions probing the interfacial fluctuation are computed. Evidence for the nonlocal interface Hamiltonian approach of A. O. Parry et al. [Phys. Rev. Lett. 93, 086104 (2004)] is given. In particular, we show that two correlation lengths exist with different dependence on the distance D between the walls.

Structural properties and thermodynamics of water clusters: a Wang-Landau study.

The temperature dependence of structural properties and thermodynamic behavior of water clusters has been studied using Wang-Landau sampling. Four potential models, simple point charge/extended (SPC/E), transferable intermolecular potential 3 point (TIP3P), transferable intermolecular potential 4 point (TIP4P), and Gaussian charge polarizable (GCP), are compared for ground states and properties at finite temperatures. Although the hydrogen bond energy and the distance of the nearest-neighbor oxygen pair are significantly different for TIP4P and GCP models, they approach to similar ground state structures and melting transition temperatures in cluster sizes we considered. Comparing with TIP3P, SPC/E model provides properties closer to that of TIP4P and GCP.

Application of the Wang-Landau algorithm to the dimerization of glycophorin A.

A two-step Monte Carlo procedure is developed to investigate the dimerization process of the homodimer glycophorin A. In the first step, the energy density of states of the system is estimated by the Wang-Landau algorithm. In the second step, a production run is performed during which various energetical and structural observables are sampled to provide insight into the thermodynamics of the system. All seven residues LIxxGVxxGVxxT constituting the contact interface play a dominating role in the dimerization, however at different stages of the process. The leucine motif and to some extent the GxxxG motif are involved at the very beginning of the dimerization when the two helices come into contact, ensuring an interface already similar to the native one. At a lower temperature, the threonine motif stabilizes by hydrogen bonding the dimer, which finally converges toward its native state at around 300 K. The power and flexibility of the procedure employed here makes it an interesting alternative to other Monte Carlo methods for the study of similar protein systems.

Probing predictions due to the nonlocal interface Hamiltonian: Monte Carlo simulations of interfacial fluctuations in Ising films.

Extensive Monte Carlo simulations have been performed on an Ising ferromagnet under conditions that would lead to complete wetting in a semi-infinite system. We studied an L×L×D slab geometry with oppositely directed surface fields so that a single interface is formed and can undergo a localization-delocalization transition. Under the chosen conditions the interface position is, on average, in the middle of the slab, and its fluctuations allow a sensitive test of predictions that the effective interactions between the interface and the confining surfaces are nonlocal. The decay of distance dependent correlation functions are measured within the surface, in the middle of the slab, and between middle and the surface for slabs of varying thickness D. From Fourier transforms of these correlation functions a nonlinear correlation length is extracted, and its behavior is found to confirm theoretical predictions for D>6 lattice spacings.

Finite-size scaling for a first-order transition where a continuous symmetry is broken: The spin-flop transition in the three-dimensional XXZ Heisenberg antiferromagnet.

Finite-size scaling for a first-order phase transition where a continuous symmetry is broken is developed using an approximation of Gaussian probability distributions with a phenomenological "degeneracy" factor included. Predictions are compared with data from Monte Carlo simulations of the three-dimensional, XXZ Heisenberg antiferromagnet in a field in order to study the finite-size behavior on a L×L×L simple cubic lattice for the first-order "spin-flop" transition between the Ising-like antiferromagnetic state and the canted, XY-like state. Our theory predicts that for large linear dimension L the field dependence of all moments of the order parameters as well as the fourth-order cumulants exhibit universal intersections. Corrections to leading order should scale as the inverse volume. The values of these intersections at the spin-flop transition point can be expressed in terms of a factor q that characterizes the relative degeneracy of the ordered phases. Our theory yields q=π, and we present numerical evidence that is compatible with this prediction. The agreement between the theory and simulation implies a heretofore unknown universality can be invoked for first-order phase transitions.

Improving Wang-Landau sampling with adaptive windows.

Wang-Landau sampling (WLS) of large systems requires dividing the energy range into "windows" and joining the results of simulations in each window. The resulting density of states (and associated thermodynamic functions) is shown to suffer from boundary effects in simulations of lattice polymers and the five-state Potts model. Here, we implement WLS using adaptive windows. Instead of defining fixed energy windows (or windows in the energy-magnetization plane for the Potts model), the boundary positions depend on the set of energy values on which the histogram is flat at a given stage of the simulation. Shifting the windows each time the modification factor f is reduced, we eliminate border effects that arise in simulations using fixed windows. Adaptive windows extend significantly the range of system sizes that may be studied reliably using WLS.

Incommensurability and phase transitions in two-dimensional XY models with Dzyaloshinskii-Moriya interactions.

The Dzyaloshinskii-Moriya (DM) interaction in magnetic models is the result of a combination of superexchange and spin-orbital coupling, and it can give rise to rich phase-transition behavior. In this paper, we study ferromagnetic XY models with the DM interaction on two-dimensional L×L square lattices using a hybrid Monte Carlo algorithm. To match the incommensurability between the resultant spin structure and the lattice due to the DM interaction, a fluctuating boundary condition is adopted. We also define a different kind of order parameter and use finite-size scaling to study the critical properties of this system. We find that a Kosterlitz-Thouless-like phase transition appears in this system and that the phase-transition temperature shifts toward higher temperature with increasing DM interaction strength.

Critical endpoint behavior in an asymmetric Ising model: application of Wang-Landau sampling to calculate the density of states.

Using the Wang-Landau sampling method with a two-dimensional random walk we determine the density of states for an asymmetric Ising model with two- and three-body interactions on a triangular lattice, in the presence of an external field. With an accurate density of states we were able to map out the phase diagram accurately and perform quantitative finite-size analyses at, and away from, the critical endpoint. We observe a clear divergence of the curvature of the spectator phase boundary and of the magnetization coexistence diameter derivative at the critical endpoint, and the exponents for both divergences agree well with previous theoretical predictions.

Spin-dynamics simulations of the XY vector Blume-Emery-Griffiths model in three dimensions.

We present extensive Monte Carlo spin-dynamics simulations of the vector Blume-Emery-Griffiths model with three-dimensional spins on a simple cubic lattice and periodic boundary conditions. For a range of Hamiltonian parameters, this model reproduces the phase diagram topology of the one experimentally observed for bulk mixtures of 3He-4He . Highly efficient decomposition time integration algorithms have been used to obtain the evolution of the equations of motion from which we have computed the dynamic structure factor S(q,omega) close to critical and tricritical points. The dispersion relation and the corresponding dynamic exponents have been obtained in the critical and multicritical transitions. We find that the dynamic critical exponents for in-plane and out-of-plane fluctuations are the same at the tricritical point but are in fact different along the critical line.

Sub-block order parameter in a driven Ising lattice gas using block distribution functions.

We investigate the order parameter of the standard Ising lattice gas and driven Ising lattice gas models. The sub-block order parameter is introduced to these conserved models as an order parameter using block distribution functions. We also introduce the sub-block order parameter of damage using the block distribution functions of damage. We measure the sub-block order parameters using the Metropolis and heat-bath rates. These order parameters work well for the non-equilibrium-conserved model as well as the equilibrium-conserved model. We obtain the critical exponent of order parameter beta=1/8 for the standard Ising lattice gas and beta=1/2 for a driven Ising lattice gas using the Metropolis and heat-bath rates.

Monte Carlo study of the vector Blume-Emery-Griffiths model for 3He--4He mixtures in three dimensions.

A version of the Vector Blume-Emery-Griffiths model with three-dimensional spins was studied on a simple cubic lattice by Monte Carlo simulations. We obtained the phase diagram, which reproduces, for a range of the parameters of the model, the topology of the one observed for bulk mixtures of 3He--4He. The phase diagram displays a superfluid, 4He-rich phase which undergoes a phase transition to a normal phase. This transition is first or second order, depending on the region of the phase diagram examined. One of the main features of this diagram is the existence of a tricritical point, which, for some values of the parameters of the model, decomposes into a critical endpoint and a double critical endpoint. These points were located with reasonable precision. This study provides the basis for the subsequent study of dynamic properties of 3He--4He mixtures.

Universality and double critical end points.

A double critical end point in the two-dimensional spin-3/2 Blume-Capel model is studied via extensive Monte Carlo simulations. The resultant scaling character of the probability distribution of the mixing scaling operators allows us to locate the double critical end point precisely and also to convincingly show that it indeed belongs to the same universality class as the critical points.

Dynamic finite-size scaling of the normalized height distribution in kinetic surface roughening.

Using well-known simple growth models, we have studied the dynamic finite-size scaling theory for the normalized height distribution of a growing surface. We find a simple functional form that explains size-dependent behavior of the skewness and kurtosis in the transient regime, and obtain the transient- and long-time values of the skewness and kurtosis for the models. Scaled distributions of the models are obtained, and the shape of each distribution is discussed in terms of the interfacial width, skewness, and kurtosis, and compared with those for other models. Exponents eta(+) and eta(-), which characterize the form of the distribution, are determined from an exponential fitting of scaling functions. Our detailed results reveal that eta(+)+eta(-) approximately 4 for a model obeying usual scaling in contrast to eta(+)+eta(-)<4 with eta(-)=1 for a model exhibiting anomalous scaling as well as multiscaling. Since we obtain eta(+)+eta(-) approximately 4 for a model exhibiting anomalous scaling but no multiscaling, we conclude that the deviation from eta(+)+eta(-) approximately 4 is due to the presence of multiscaling behavior in a model.

Determining the density of states for classical statistical models: a random walk algorithm to produce a flat histogram.

We describe an efficient Monte Carlo algorithm using a random walk in energy space to obtain a very accurate estimate of the density of states for classical statistical models. The density of states is modified at each step when the energy level is visited to produce a flat histogram. By carefully controlling the modification factor, we allow the density of states to converge to the true value very quickly, even for large systems. From the density of states at the end of the random walk, we can estimate thermodynamic quantities such as internal energy and specific heat capacity by calculating canonical averages at any temperature. Using this method, we not only can avoid repeating simulations at multiple temperatures, but we can also estimate the free energy and entropy, quantities that are not directly accessible by conventional Monte Carlo simulations. This algorithm is especially useful for complex systems with a rough landscape since all possible energy levels are visited with the same probability. As with the multicanonical Monte Carlo technique, our method overcomes the tunneling barrier between coexisting phases at first-order phase transitions. In this paper, we apply our algorithm to both first- and second-order phase transitions to demonstrate its efficiency and accuracy. We obtained direct simulational estimates for the density of states for two-dimensional ten-state Potts models on lattices up to 200 x 200 and Ising models on lattices up to 256 x 256. Our simulational results are compared to both exact solutions and existing numerical data obtained using other methods. Applying this approach to a three-dimensional +/-J spin-glass model, we estimate the internal energy and entropy at zero temperature; and, using a two-dimensional random walk in energy and order-parameter space, we obtain the (rough) canonical distribution and energy landscape in order-parameter space. Preliminary data suggest that the glass transition temperature is about 1.2 and that better estimates can be obtained with more extensive application of the method. This simulational method is not restricted to energy space and can be used to calculate the density of states for any parameter by a random walk in the corresponding space.

Dynamical scaling of surface growth in simple lattice models.

We present extensive simulations of the atomistic Edwards-Wilkinson (EW) and Restricted Edwards-Wilkinson (REW) models in 2+1 dimensions. Dynamic finite-size scaling analyses of the interfacial width and structure factor provide the estimates for the dynamic exponent z=1.65+/-0.05 for the EW model and z=2.0+/-0.1 for the REW model. The stochastic contribution to the interface velocity U due to the deposition and diffusion of particles is characterized for both the models using a blocking procedure. For the EW model the time-displaced temporal correlations in U show nonexponential decay, while the temporal correlations decay exponentially for the REW model. Dynamical scaling of the temporal correlation function for the EW model yields a value of z, which is consistent with the estimate obtained from finite-size scaling of the interfacial width and structure factor.

Driven diffusive systems: how steady states depend on dynamics.

In contrast to equilibrium systems, nonequilibrium steady states depend explicitly on the underlying dynamics. Using Monte Carlo simulations with Metropolis, Glauber, and heat bath rates, we illustrate this expectation for an Ising lattice gas, driven far from equilibrium by an "electric" field. While heat bath and Glauber rates generate essentially identical data for structure factors and two-point correlations, Metropolis rates give noticeably weaker correlations, as if the "effective" temperature were higher in the latter case. We also measure energy histograms and define a simple ratio which is exactly known and closely related to the Boltzmann factor for the equilibrium case. For the driven system, the ratio probes a thermodynamic derivative which is found to be dependent on dynamics.

Hybrid Monte Carlo-molecular dynamics algorithm for the study of islands and step edges on semiconductor surfaces: application to Si/Si (001).

A classical, hybrid Monte Carlo-molecular dynamic (MC-MD) algorithm is introduced for the study of phenomena like two-dimensional (2D) island stability or step-edge evolution on semiconductor surfaces. This method presents the advantages of working off lattice and utilizing bulk-fitted potentials. It is based on the introduction of collective moves, such as dimer jumps, in the MC algorithm. MD-driven local relaxations are considered as trial moves for the MC. The algorithm is applied to the analysis of 2D Si islands on Si(001). Results on early stages of island formation, island stability versus temperature and system size, and step-edge evolution are presented. In all cases good qualitative agreement with experimental results is found.

Wedge filling and interface delocalization in finite Ising lattices with antisymmetric surface fields.

Theoretical predictions by Parry et al. for wetting phenomena in a wedge geometry are tested by Monte Carlo simulations. Simple cubic LxLxL(y) Ising lattices with nearest neighbor ferromagnetic exchange and four free LxL(y) surfaces, at which antisymmetric surface fields +/-H(s) act, are studied for a wide range of linear dimensions (4 infinity and T larger than the filling transition temperature T(f)(H(s)), this interface runs from the one wedge where the surface planes with a different sign of the surface field meet (on average) straight to the opposite wedge, so that the average magnetization of the system is zero. For TT(f)(H(s)) from below, as is the corresponding behavior of the magnetization and its moments. We consider the variation of l(0) for T>T(f)(H(s)) as a function of a bulk field and find that the associated exponents agree with theoretical predictions. The correlation length xi(y) in the y direction along the wedges is also studied, and we find no transition for finite L and L(y)--> infinity. For L--> infinity the prediction l(0) proportional, variant (H(sc)-H(s))(-1/4) is verified, where H(sc)(T) is the inverse function of T(f)(H(s)) and xi(y) proportional, variant (H(sc)-H(s))(-3/4), respectively. We also find that m vanishes discontinuously at the filling transition. When the corresponding wetting transition is first order we also obtain a first-order filling transition.

Cluster hybrid Monte Carlo simulation algorithms.

We show that addition of Metropolis single spin flips to the Wolff cluster-flipping Monte Carlo procedure leads to a dramatic increase in performance for the spin-1/2 Ising model. We also show that adding Wolff cluster flipping to the Metropolis or heat bath algorithms in systems where just cluster flipping is not immediately obvious (such as the spin-3/2 Ising model) can substantially reduce the statistical errors of the simulations. A further advantage of these methods is that systematic errors introduced by the use of imperfect random-number generation may be largely healed by hybridizing single spin flips with cluster flipping.