Escaping free-energy minima

We introduce a novel and powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of a coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates.A characteristic feature of this dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the free energy surface, allowing the efficient exploration and accurate determination of the free energy surface as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.Comment: 3 figure

Theories of Low-Energy Quasi-Particle States in Disordered d-Wave Superconductors

The physics of low-energy quasi-particle excitations in disordered d-wave superconductors is a subject of ongoing intensive research. Over the last decade, a variety of conceptually and methodologically different approaches to the problem have been developed. Unfortunately, many of these theories contradict each other, and the current literature displays a lack of consensus on even the most basic physical observables. Adopting a symmetry-oriented approach, the present paper attempts to identify the origin of the disagreement between various previous approaches, and to develop a coherent theoretical description of the different low-energy regimes realized in weakly disordered d-wave superconductors. We show that, depending on the presence or absence of time-reversal invariance and the microscopic nature of the impurities, the system falls into one of four different symmetry classes. By employing a field-theoretical formalism, we derive effective descriptions of these universal regimes as descendants of a common parent field theory of Wess-Zumino-Novikov-Witten type. As well as describing the properties of each universal regime, we analyse a number of physically relevant crossover scenarios, and discuss reasons for the disagreement between previous results. We also touch upon other aspects of the phenomenology of the d-wave superconductor such as quasi-particle localization properties, the spin quantum Hall effect, and the quasi-particle physics of the disordered vortex lattice.Comment: 42 Pages, 8 postscript figures, published version with updated reference

Monte Carlo study of the scaling of universal correlation lengths in three-dimensional O(n) spin models

Using an elaborate set of simulational tools and statistically optimized methods of data analysis we investigate the scaling behavior of the correlation lengths of three-dimensional classical O($n$) spin models. Considering three-dimensional slabs $S^1\times S^1\times\mathbb{R}$, the results over a wide range of $n$ indicate the validity of special scaling relations involving universal amplitude ratios that are analogous to results of conformal field theory for two-dimensional systems. A striking mismatch of the $n\to\infty$ extrapolation of these simulations against analytical calculations is traced back to a breakdown of the identification of this limit with the spherical model.Comment: 18 pages, 9 figures, REVTeX4, slightly shortened, updated critical exponent estimate

An Improved Calculation of the Non-Gaussian Halo Mass Function

The abundance of collapsed objects in the universe, or halo mass function, is an important theoretical tool in studying the effects of primordially generated non-Gaussianities on the large scale structure. The non-Gaussian mass function has been calculated by several authors in different ways, typically by exploiting the smallness of certain parameters which naturally appear in the calculation, to set up a perturbative expansion. We improve upon the existing results for the mass function by combining path integral methods and saddle point techniques (which have been separately applied in previous approaches). Additionally, we carefully account for the various scale dependent combinations of small parameters which appear. Some of these combinations in fact become of order unity for large mass scales and at high redshifts, and must therefore be treated non-perturbatively. Our approach allows us to do this, and to also account for multi-scale density correlations which appear in the calculation. We thus derive an accurate expression for the mass function which is based on approximations that are valid over a larger range of mass scales and redshifts than those of other authors. By tracking the terms ignored in the analysis, we estimate theoretical errors for our result and also for the results of others. We also discuss the complications introduced by the choice of smoothing filter function, which we take to be a top-hat in real space, and which leads to the dominant errors in our expression. Finally, we present a detailed comparison between the various expressions for the mass functions, exploring the accuracy and range of validity of each.Comment: 28 pages, 13 figures; v2: text reorganized and some figured modified for clarity, results unchanged, references added. Matches version published in JCA

Dominant Reaction Pathways in High Dimensional Systems

This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show how to obtain the set of most probable reaction pathways and compute the corrections due to quadratic thermal fluctuations around such trajectories. We discuss how to obtain predictions for the evolution of arbitrary observables and how to generate conformations which are representative of the transition state ensemble. We present an illustrative implementation of our method by studying the diffusion of a point particle in a 2-dimensional funneled external potential.Comment: 18 pages, 7 figures. Improvement in the text and in the figures. Version submitted for publicatio

Aspects of stochastic resonance in reaction-diffusion systems: The nonequilibrium-potential approach

We analyze several aspects of the phenomenon of stochastic resonance in reaction-diffusion systems, exploiting the nonequilibrium potential's framework. The generalization of this formalism (sketched in the appendix) to extended systems is first carried out in the context of a simplified scalar model, for which stationary patterns can be found analytically. We first show how system-size stochastic resonance arises naturally in this framework, and then how the phenomenon of array-enhanced stochastic resonance can be further enhanced by letting the diffusion coefficient depend on the field. A yet less trivial generalization is exemplified by a stylized version of the FitzHugh-Nagumo system, a paradigm of the activator-inhibitor class. After discussing for this system the second aspect enumerated above, we derive from it -through an adiabatic-like elimination of the inhibitor field- an effective scalar model that includes a nonlocal contribution. Studying the role played by the range of the nonlocal kernel and its effect on stochastic resonance, we find an optimal range that maximizes the system's response.Comment: 16 pages, 15 figures, uses svjour.cls and svepj-spec.clo. Minireview to appear in The European Physical Journal Special Topics (issue in memory of Carlos P\'erez-Garc\'{\i}a, edited by H. Mancini