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.

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.

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.

High-resolution Monte Carlo study of the multicritical point in the three-dimensional XXZ Heisenberg antiferromagnet.

We use Monte Carlo simulations to study the XXZ Heisenberg antiferromagnet in a field in order to clearly determine the nature of the multicritical point. We use a hybrid sampling method with Metropolis and Wolff-cluster algorithms, along with histogram reweighting techniques. Staggered magnetization susceptibilities, Binder cumulants, and finite-size scaling are considered in an effort to detect a possible biconical phase. An analysis of the probability distribution of the magnetization allowed us to conclude that the multicritical point is bicritical and it is in the three-dimensional Heisenberg universality class.

Phase transitions in thin films with competing surface fields and gradients.

As a generic model for phase equilibria under confinement in a thin-film geometry in the presence of a gradient in the field conjugate to the order parameter, an Ising-lattice gas system is studied by both Monte Carlo simulations and a phenomenological theory. Choosing an L×L×D geometry with L≫D and periodic boundary conditions in the x,y directions, we place competing surface fields on the two L×L surfaces. In addition, a field gradient g is present in the z direction across the film, in competition with the surface fields. At temperatures T exceeding the critical temperature of the interface localization-delocalization transition, one finds a phase coexistence between oppositely oriented domains, aligned parallel to the surface fields and separated by an interface in the center of the film, for small enough g. For a weak gradient, a second-order transition to a monodomain state occurs, but it becomes first order if g exceeds a tricritical threshold. For sufficiently large gradients, another domain state becomes stabilized with domains oriented antiparallel to the surface fields.

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.

Role of diffusion in scaling of polymer chain aggregates found in vapor deposition polymerization.

Polymer chain aggregates grown by (1+1)-dimensional Monte Carlo simulations of vapor deposition polymerization (VDP) were studied. The dynamic scaling behavior of polymer chain length distribution n(s)(t) was studied as a function of chain length (s), deposition time (t), and the ratio G=D/F of deposition rate (F) and free monomer diffusion (D). The dynamic scaling approach was employed to highlight the dependence of n(s)(t) on t, s, and G. With an increase in t, we found a power law increase in n(s)(t) and total number of polymer chains N(total)(t), given by N(total)(t)~t(ω) and n(s)(t)~t(ω) with exponent ω=1.01(2) that was invariant for a range of G=10 to 10^{4}. For small s and t=10^{3}, 5×10^{3}, and 10^{4}, n_{s}(t) decreased according to n(s)(t)~s(-τ) with τ=0.58(2). As G was increased from 10 to 10(4), we observed a systematic influence of G on the rescaled n(s)(t) data that prevented the manifestation of unique scaling function for polymer chain aggregates. The dependence of scaling functions of n(s)(t) on G elucidates the sensitivity of polymer chain aggregates to G and is thought to be a characteristic of VDP.

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.

Dynamic scaling study of vapor deposition polymerization: a Monte Carlo approach.

The morphological scaling properties of linear polymer films grown by vapor deposition polymerization are studied by 1+1D Monte Carlo simulations. The model implements the basic processes of random angle ballistic deposition (F) , free-monomer diffusion (D) and monomer adsorption along with the dynamical processes of polymer chain initiation, extension, and merger. The ratio G=D/F is found to have a strong influence on the polymer film morphology. Spatial and temporal behavior of kinetic roughening has been extensively studied using finite-length scaling and height-height correlations H(r,t). The scaling analysis has been performed within the no-overhang approximation and the scaling behaviors at local and global length scales were found to be very different. The global and local scaling exponents for morphological evolution have been evaluated for varying free-monomer diffusion by growing the films at G=10 , 10(2), 10(3), and 10(4) and fixing the deposition flux F. With an increase in G from 10 to 10(4), the average growth exponent beta approximately 0.50 was found to be invariant, whereas the global roughness exponent alpha(g) decreased from 0.87 (1) to 0.73 (1) along with a corresponding decrease in the global dynamic exponent z(g) from 1.71(1) to 1.38(2). The global scaling exponents were observed to follow the dynamic scaling hypothesis, z(g)=alpha(g)/beta. With a similar increase in G however, the average local roughness exponent alpha(l) remained close to 0.46 and the anomalous growth exponent beta(*) decreased from 0.23(4) to 0.18(8). The interfaces display anomalous scaling and multiscaling in the relevant height-height correlations. The variation in H(r,t) with deposition time t indicates nonstationary growth. A comparison has been made between the simulational findings and the experiments wherever applicable.

Collapse transitions in a flexible homopolymer chain: application of the Wang-Landau algorithm.

The thermodynamic behavior of a continuous homopolymer is described using the Wang-Landau algorithm for chain lengths up to N=561. The coil-globule and liquid-solid transitions are analyzed in detail with traditional thermodynamic and structural quantities. The behavior of the coil-globule transition is well within theoretical and computational predictions for all chain lengths, while the behavior of the liquid-solid transition is much more susceptible to finite-size effects. Certain "magic number" lengths (N=13,55,147,309,561) , whose minimal energy states offer unique icosahedral geometries, are discussed along with chains residing between these special cases. The low temperature behavior near the liquid-solid transition is rich in structural transformations for certain chain lengths, showing many similarities to the behavior of classical clusters with similar interaction potentials. General comments are made on this size dependent behavior and how it affects transition behavior in this model.

Square lattice gases with two- and three-body interactions revisited: a row-shifted (2x2) phase.

Monte Carlo simulations have been used to study the phase diagrams for square Ising-lattice-gas models with two- and three-body interactions for values of interaction parameters in a range that has not been previously considered. We find unexpected qualitative differences as compared with predictions made on general grounds.

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.

Phase diagram and critical behavior of the square-lattice Ising model with competing nearest-neighbor and next-nearest-neighbor interactions.

Using the parallel tempering algorithm and graphics processing unit accelerated techniques, we have performed large-scale Monte Carlo simulations of the Ising model on a square lattice with antiferromagnetic (repulsive) nearest-neighbor and next-nearest-neighbor interactions of the same strength and subject to a uniform magnetic field. Both transitions from the (2x1) and row-shifted (2x2) ordered phases to the paramagnetic phase are continuous. From our data analysis, re-entrance behavior of the (2x1) critical line and a bicritical point which separates the two ordered phases at T=0 are confirmed. Based on the critical exponents we obtained along the phase boundary, Suzuki's weak universality seems to hold.

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.

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.

Phase separation in a compressible 2D Ising model.

We perform a high precision Monte Carlo study of asymptotic domain growth in a compressible two-dimensional spin-exchange Ising model with continuous particle positions and zero total magnetization, and we investigate the effects of compressibility and lattice mismatch on the late-time domain growth law, R(t) = A + Bt(n). For mismatched systems, we measure significant deviations from the theoretically expected n = 1/3 late-time growth (n = 0.224 +/- 0.004), and for a compressible model with no mismatch, we measure only a slight deviation from n = 1/3. These results strongly suggest that the current understanding of the classes of domain growth is incomplete.

Wang-Landau algorithm for continuous models and joint density of states.

We present a modified Wang-Landau algorithm for models with continuous degrees of freedom. We demonstrate this algorithm with the calculation of the joint density of states of ferromagnet Heisenberg models and a model polymer chain. The joint density of states contains more information than the density of states of a single variable-energy, but is also much more time consuming to calculate. We present strategies to significantly speed up this calculation for large systems over a large range of energy and order parameter.