R. Folk

Optimized Verlet-like algorithms for molecular dynamics simulations.

Explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the presence of a free parameter. The nonzero value for this parameter is obtained by reducing the influence of truncated terms to a minimum. As a result, the proposed algorithms appear to be more efficient than the original Verlet versions that correspond to a particular case when the introduced parameter is equal to zero. Like the original versions, the extended counterparts are symplectic and time reversible, but lead to an improved accuracy in the generated solutions at the same overall computational costs. The advantages of the optimized algorithms are demonstrated in molecular dynamics simulations of a Lennard-Jones fluid.

Construction of high-order force-gradient algorithms for integration of motion in classical and quantum systems

A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic algorithms are first derived up to the eighth order by direct decompositions of exponential propagators and further collected using an advanced composition scheme to obtain the algorithms of higher orders. Contrary to the scheme proposed by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where high-order algorithms are introduced by standard iterations of a force-gradient integrator of order four, the present method allows one to reduce the total number of expensive force and its gradient evaluations to a minimum. At the same time, the precision of the integration increases significantly, especially with increasing the order of the generated schemes. The algorithms are tested in molecular dynamics and celestial mechanics simulations. It is shown, in particular, that the efficiency of the advanced fourth-order-based algorithms is better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The results corresponding to sixth- and eighth-order-based composition schemes are also presented up to the sixteenth order. For orders 14 and 16, such highly precise schemes, at considerably smaller computational costs, allow to reduce unphysical deviations in the total energy up in 100 000 times with respect to those of the standard fourth-order-based iteration approach.

Critical dynamics: a field-theoretical approach

We review the progress made in dynamic bulk critical behaviour in equilibrium in the last 25 years since the review of Halperin and Hohenberg. We unify the presentation of the theoretical background by restricting ourselves to the field-theoretic renormalization group method. The main results obtained in the different universality classes are presented. This contains the critical dynamics near the gas–liquid transition in pure fluids (model H), the plait point and consolute point in mixtures (model H � ), the superfluid transition in 4 He (model F) and 4 He– 3 He mixtures (model F � ), the Curie point (model J) and Neel point (model G) in Heisenberg magnets and the superconducting transition. In comparison with experimental results, it became clear that in most cases one has to consider apart from the universal asymptotic critical behaviour also the non-universal effective behaviour. Either because it turned out to be inevitable due to a small dynamical transient exponent inhibiting the system to reach the asymptotics (e.g., at the superfluid transition) or because one is interested in the region further away from the phase transition like in pure fluids and mixtures at their gas–liquid or demixing transition. The calculation of the critical dynamics is adequate in most cases only in two-loop order. We review these results and present the solution to unreasonable features found for some models. Thus, we consider model C where relaxational and diffusive dynamics are coupled and the scaling properties and the limit to a purely relaxational model (model A) have not been understood. In general for models where the order parameter couples to other conserved densities time scale ratios between the kinetic coefficients of the order parameter and the conserved densities play an important role. Their fixed-point values and the approach to the fixed point are changed considerably in two-loop order compared to their values in one-loop order. These considerations are relevant for the explanation of the dynamical critical shape functions of systems such as superfluid helium (model F) and the isotropic antiferromagnet (model G). As far as possible, the comparison of results obtained by the renormalization group theory with numerical simulations has been made.

Optimized Forest-Ruth- and Suzuki-like algorithms for integration of motion in many-body systems

Abstract An approach is proposed to improve the efficiency of fourth-order algorithms for numerical integration of the equations of motion in molecular dynamics simulations. The approach is based on an extension of the decomposition scheme by introducing extra evolution subpropagators. The extended set of parameters of the integration is then determined by reducing the norm of truncation terms to a minimum. In such a way, we derive new explicit symplectic Forest–Ruth- and Suzuki-like integrators and present them in time-reversible velocity and position forms. It is proven that these optimized integrators lead to the best accuracy in the calculations at the same computational cost among all possible algorithms of the fourth order from a given decomposition class. It is shown also that the Forest–Ruth-like algorithms, which are based on direct decomposition of exponential propagators, provide better optimization than their Suzuki-like counterparts which represent compositions of second-order schemes. In particular, using our optimized Forest–Ruth-like algorithms allows us to increase the efficiency of the computations by more than ten times with respect to that of the original integrator by Forest and Ruth, and by approximately five times with respect to Suzukis approach. The theoretical predictions are confirmed in molecular dynamics simulations of a Lennard–Jones fluid. A special case of the optimization of the proposed Forest–Ruth-like algorithms to celestial mechanics simulations is considered as well.

Critical properties of random anisotropy magnets

The problem of critical behaviour of three dimensional random anisotropy magnets, which constitute a wide class of disordered magnets is considered. Previous results obtained in experiments, by Monte Carlo simulations and within different theoretical approaches give evidence for a second order phase transition for anisotropic distributions of the local anisotropy axes, while for the case of isotropic distribution such transition is absent. This outcome is described by renormalization group in its field theoretical variant on the basis of the random anisotropy model. Considerable attention is paid to the investigation of the effective critical behaviour which explains the observation of different behaviour in the same universality class.

Algorithm for molecular dynamics simulations of spin liquids

A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the algorithm exactly conserves spin lengths and can be used with much larger time steps than those inherent in standard predictor-corrector schemes. The results obtained for time correlation functions demonstrate the evident dynamic interplay between the liquid and magnetic subsystems.

Quality and efficiency of retrieval for Willshaw-like autoassociative networks. II. Recognition

We study the recognition properties of a modification of the Willshaw associative memory with a floating threshold analytically for the asymptotic case of large networks and single-step retrieval. The number of spurious stable states and the size of their attraction basins are calculated. Comparison is made with simulations for single- and multistep dynamics. The appropriateness of the recognition procedure based on the remanent overlap is demonstrated.

Multicritical behavior in ferroelectrics

Abstract Solid state systems exhibit besides usual second order phase transitions a rich variety of multicritical phenomena like Lifshitz points (or lines), tricritical points (or lines) and even tricritical Lifshitz points. Realizations of such points are numerous and were also verified in the family of ferroelectrics of the type (PbySn1y)2P2(SexS1-x)6. A review of the critical behavior at such points is presented here. Because of the importance of the uniaxial dipolar interaction in ferroelectrics the critical behavior is different from systems with short range interaction only. Moreover the coupling to the elastic degrees of freedom may not be neglected, and leads under certain conditions to a critical temperature dependence in certain elastic constants. Crossover phenomena, which are expected in the experimental accessible region of experiments are also considered.

Effective critical behaviour of diluted Heisenberg-like magnets

Abstract In agreement with the Harris criterion, asymptotic critical exponents of three-dimensional (3D) Heisenberg-like magnets are not influenced by weak quenched dilution of non-magnetic component. However, often in the experimental studies of corresponding systems concentration- and temperature-dependent exponents are found with values differing from those of the 3D Heisenberg model. In our study, we use the field-theoretical renormalization group approach to explain this observation and to calculate the effective critical exponents of weakly diluted quenched Heisenberg-like magnet. Being non-universal, these exponents change with distance to the critical point T c as observed experimentally. In the asymptotic limit (at T c ) they equal to the critical exponents of the pure 3D Heisenberg magnet as predicted by the Harris criterion.

WEAK QUENCHED DISORDER AND CRITICALITY: RESUMMATION OF ASYMPTOTIC(?) SERIES

In these lectures, we discuss the influence of weak quenched disorder on the critical behavior in condensed matter and give a brief review of available experimental and theoretical results as well as results of MC simulations of these phenomena. We concentrate on three cases: (i) uncorrelated random-site disorder, (ii) long-range-correlated random-site disorder, and (iii) random anisotropy. Today, the standard analytical description of critical behavior is given by renormalization group results refined by resummation of the perturbation theory series. The convergence properties of the series are unknown for most disordered models. The main object of these lectures is to discuss the peculiarities of the application of resummation techniques to perturbation theory series of disordered models.