Beyond the locality approximation in the standard diffusion Monte Carlo method

We present a way to include non local potentials in the standard Diffusion Monte Carlo method without using the locality approximation. We define a stochastic projection based on a fixed node effective Hamiltonian, whose lowest energy is an upper bound of the true ground state energy, even in the presence of non local operators in the Hamiltonian. The variational property of the resulting algorithm provides a stable diffusion process, even in the case of divergent non local potentials, like the hard-core pseudopotentials. It turns out that the modification required to improve the standard Diffusion Monte Carlo algorithm is simple.Comment: 4 pages, 3 figures, to appear in Physical Review

Analysis of a Cahn--Hilliard system with non-zero Dirichlet conditions modeling tumor growth with chemotaxis

We consider a diffuse interface model for tumor growth consisting of a Cahn--Hilliard equation with source terms coupled to a reaction-diffusion equation, which models a tumor growing in the presence of a nutrient species and surrounded by healthy tissue. The well-posedness of the system equipped with Neumann boundary conditions was found to require regular potentials with quadratic growth. In this work, Dirichlet boundary conditions are considered, and we establish the well-posedness of the system for regular potentials with higher polynomial growth and also for singular potentials. New difficulties are encountered due to the higher polynomial growth, but for regular potentials, we retain the continuous dependence on initial and boundary data for the chemical potential and for the order parameter in strong norms as established in the previous work. Furthermore, we deduce the well-posedness of a variant of the model with quasi-static nutrient by rigorously passing to the limit where the ratio of the nutrient diffusion time-scale to the tumor doubling time-scale is small.Comment: 33 pages, minor typos corrected, accepted versio

Escape Times in Fluctuating Metastable Potential and Acceleration of Diffusion in Periodic Fluctuating Potentials

The problems of escape from metastable state in randomly flipping potential and of diffusion in fast fluctuating periodic potentials are considered. For the overdamped Brownian particle moving in a piecewise linear dichotomously fluctuating metastable potential we obtain the mean first-passage time (MFPT) as a function of the potential parameters, the noise intensity and the mean rate of switchings of the dichotomous noise. We find noise enhanced stability (NES) phenomenon in the system investigated and the parameter region of the fluctuating potential where the effect can be observed. For the diffusion of the overdamped Brownian particle in a fast fluctuating symmetric periodic potential we obtain that the effective diffusion coefficient depends on the mean first-passage time, as discovered for fixed periodic potential. The effective diffusion coefficients for sawtooth, sinusoidal and piecewise parabolic potentials are calculated in closed analytical form.Comment: 10 pages, 2 figures. In press in Physica A, 2004. In press in Physica A, 200

Brownian particles on rough substrates: Relation between the intermediate subdiffusion and the asymptotic long-time diffusion

Brownian particles in random potentials show an extended regime of subdiffusive dynamics at intermediate times. The asymptotic diffusive behavior is often established at very long times and thus cannot be accessed in experiments or simulations. For the case of one-dimensional random potentials with Gaussian distributed energies, we present a detailed analysis of experimental and simulation data. It is shown that the asymptotic long-time diffusion coefficient can be related to the behavior at intermediate times, namely the minimum of the exponent that characterizes subdiffusion and hence corresponds to the maximum degree of subdiffusion. As a consequence, investigating only the dynamics at intermediate times is sufficient to predict the order of magnitude of the long-time diffusion coefficient and the timescale at which the crossover from subdiffusion to diffusion occurs, i.e. when the long-time diffusive regime and hence thermal equilibrium is established.Comment: 7 pages, 3 figure

Is transport in time-dependent random potentials universal ?

The growth of the average kinetic energy of classical particles is studied for potentials that are random both in space and time. Such potentials are relevant for recent experiments in optics and in atom optics. It is found that for small velocities uniform acceleration takes place, and at a later stage fluctuations of the potential are encountered, resulting in a regime of anomalous diffusion. This regime was studied in the framework of the Fokker-Planck approximation. The diffusion coefficient in velocity was expressed in terms of the average power spectral density, which is the Fourier transform of the potential correlation function. This enabled to establish a scaling form for the Fokker-Planck equation and to compute the large and small velocity limits of the diffusion coefficient. A classification of the random potentials into universality classes, characterized by the form of the diffusion coefficient in the limit of large and small velocity, was performed. It was shown that one dimensional systems exhibit a large variety of novel universality classes, contrary to systems in higher dimensions, where only one universality class is possible. The relation to Chirikov resonances, that are central in the theory of Chaos, was demonstrated. The general theory was applied and numerically tested for specific physically relevant examples.Comment: 5 pages, 3 figure

On microscopic origins of generalized gradient structures

Classical gradient systems have a linear relation between rates and driving forces. In generalized gradient systems we allow for arbitrary relations derived from general non-quadratic dissipation potentials. This paper describes two natural origins for these structures. A first microscopic origin of generalized gradient structures is given by the theory of large-deviation principles. While Markovian diffusion processes lead to classical gradient structures, Poissonian jump processes give rise to cosh-type dissipation potentials. A second origin arises via a new form of convergence, that we call EDP-convergence. Even when starting with classical gradient systems, where the dissipation potential is a quadratic functional of the rate, we may obtain a generalized gradient system in the evolutionary $\Gamma$-limit. As examples we treat (i) the limit of a diffusion equation having a thin layer of low diffusivity, which leads to a membrane model, and (ii) the limit of diffusion over a high barrier, which gives a reaction-diffusion system.Comment: Keywords: Generalized gradient structure, gradient system, evolutionary \Gamma-convergence, energy-dissipation principle, variational evolution, relative entropy, large-deviation principl

Linear magnetoresistance in metals: guiding center diffusion in a smooth random potential

We predict that guiding center (GC) diffusion yields a linear and non-saturating (transverse) magnetoresistance in 3D metals. Our theory is semi-classical and applies in the regime where the transport time is much greater than the cyclotron period, and for weak disorder potentials which are slowly varying on a length scale much greater than the cyclotron radius. Under these conditions, orbits with small momenta along magnetic field $B$ are squeezed and dominate the transverse conductivity. When disorder potentials are stronger than the Debye frequency, linear magnetoresistance is predicted to survive up to room temperature and beyond. We argue that magnetoresistance from GC diffusion explains the recently observed giant linear magnetoresistance in 3D Dirac materials

Softness dependence of the Anomalies for the Continuous Shouldered Well potential

By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with three fluid phases, a gas-liquid critical point, a liquid-liquid critical point, and anomalies in density, diffusion and structure. The hierarchy of the anomalies is the same as for water. We study the effect on the anomalies of varying the softness of the potential. We find that, making the soft-core steeper, the regions of density and diffusion anomalies contract in the T - {\rho} plane, while the region of structural anomaly is weakly affected. Therefore, a liquid can have anomalous structural behavior without density or diffusion anomalies. We show that, by considering as effective distances those corresponding to the maxima of the first two peaks of the radial distribution function g(r) in the high-density liquid, we can generalize to continuous two-scales potentials a criterion for the occurrence of the anomalies of density and diffusion, originally proposed for discontinuous potentials. We observe that the knowledge of the structural behavior within the first two coordination shells of the liquid is not enough to establish the occurrence of the anomalies. By introducing the density derivative of the the cumulative order integral of the excess entropy we show that the anomalous behavior is regulated by the structural order at distances as large as the fourth coordination shell. By comparing the results for different softness of the potential, we conclude that the disappearing of the density and diffusion anomalies for the steeper potentials is due to a more structured short-range order. All these results increase our understanding on how, knowing the interaction potential, we can evaluate the possible presence of anomalies for a liquid