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Artur B. Adib

Publications and source records attributed to Artur B. Adib.

At least 19 recordsLinked to original sources
arXiv2010

Absolute Monte Carlo estimation of integrals and partition functions

Owing to their favorable scaling with dimensionality, Monte Carlo (MC) methods have become the tool of choice for numerical integration across the quantitative sciences. Almost invariably, efficient MC integration schemes are strictly designed to compute ratios of integrals, their efficiency being intimately tied to the degree of overlap between the given integrands. Consequently, substantial user insight is required prior to the use of such methods, either to mitigate the oft-encountered lack of overlap in ratio computations, or to find closely related integrands of known quadrature in absolute integral estimation. Here a simple physical idea--measuring the volume of a container by filling it up with an ideal gas--is exploited to design a new class of MC integration schemes that can yield efficient, absolute integral estimates for a broad class of integrands with simple transition matrices as input. The methods are particularly useful in cases where existing (importance sampling) strategies are most demanding, namely when the integrands are concentrated in relatively small and unknown regions of configuration space (e.g. physical systems in ordered/low-temperature phases). Examples ranging from a volume with infinite support to the partition function of the 2D Ising model are provided to illustrate the application and scope of the methods.

cond-mat.stat-mech↗
arXiv2009

Algorithms for Brownian first passage time estimation

A class of algorithms in discrete space and continuous time for Brownian first passage time estimation is considered. A simple algorithm is derived that yields exact mean first passage times (MFPT) for linear potentials in one dimension, regardless of the lattice spacing. When applied to nonlinear potentials and/or higher spatial dimensions, numerical evidence suggests that this algorithm yields MFPT estimates that either outperform or rival Langevin-based (discrete time, continuous space) estimates.

cond-mat.stat-mech↗
arXiv2008

Path integral analysis of Jarzynski's equality: Analytical results

We apply path integrals to study nonequilibrium work theorems in the context of Brownian dynamics, deriving in particular the equations of motion governing the most typical and most dominant trajectories. For the analytically soluble cases of a moving harmonic potential and a harmonic oscillator with time-dependent natural frequency, we find such trajectories, evaluate the work-weighted propagators, and validate Jarzynski's equality.

cond-mat.stat-mech↗
arXiv2008

Optimized free energies from bidirectional single-molecule force spectroscopy

An optimized method for estimating path-ensemble averages using data from processes driven in opposite directions is presented. Based on this estimator, bidirectional expressions for reconstructing free energies and potentials of mean force from single-molecule force spectroscopy - valid for biasing potentials of arbitrary stiffness - are developed. Numerical simulations on a model potential indicate that these methods perform better than unidirectional strategies.

cond-mat.stat-mech↗
arXiv2008

Random walk approach to the d-dimensional disordered Lorentz gas

A correlated random walk approach to diffusion is applied to the disordered nonoverlapping Lorentz gas. By invoking the Lu-Torquato theory for chord-length distributions in random media [J. Chem. Phys. 98, 6472 (1993)], an analytic expression for the diffusion constant in arbitrary number of dimensions d is obtained. The result corresponds to an Enskog-like correction to the Boltzmann prediction, being exact in the dilute limit, and better or nearly exact in comparison to renormalized kinetic theory predictions for all allowed densities in d=2,3. Extensive numerical simulations were also performed to elucidate the role of the approximations involved.

cond-mat.stat-mech↗
arXiv2007

Stochastic actions for diffusive dynamics: Reweighting, sampling, and minimization

In numerical studies of diffusive dynamics, two different action functionals are often used to specify the probability distribution of trajectories, one of which requiring the evaluation of the second derivative of the potential in addition to the force. Here it is argued that both actions are equivalent prescriptions for the purposes of reweighting and sampling trajectories, whereas the most probable path is more generally given by the global minimum of the action involving the second derivative term. The answer to this apparent paradox lies in the non-differentiable character of Brownian paths, as well as in the "entropy" associated with a given trajectory.

cond-mat.stat-mech↗
arXiv2006

Algebraic perturbation theory for dense liquids with discrete potentials

A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively eliminates four-particle correlations from g_1(r) with good accuracy at high densities. For the particular case of discrete perturbations, the remaining three-particle correlations can be modeled with a simple volume-exclusion argument, resulting in an algebraic and surprisingly accurate expression for g_1(r). The structure of a discrete "core-softened" model for liquids with anomalous thermodynamic properties is reproduced as an application.

cond-mat.stat-mech↗
arXiv2006

Free energy surfaces from nonequilibrium processes without work measurement

Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is considered, wherein the system is prepared and released from a nonequilibrium state, and no external work is involved during its observation. For such ``clamp-and-release'' processes, a simple strategy for the estimation of equilibrium free energies is offered. The method is illustrated with numerical simulations, and analyzed in the context of tethered single-molecule experiments.

cond-mat.stat-mech↗
arXiv2005

Symmetry relations in chemical kinetics arising from microscopic reversibility

It is shown that the kinetics of time-reversible chemical reactions having the same equilibrium constant but different initial conditions are closely related to one another by a directly measurable symmetry relation analogous to chemical detailed balance. In contrast to detailed balance, however, this relation does not require knowledge of the elementary steps that underlie the reaction, and remains valid in regimes where the concept of rate constants is ill-defined, such as at very short times and in the presence of low activation barriers. Numerical simulations of a model of isomerization in solution are provided to illustrate the symmetry under such conditions, and potential applications in protein folding-unfolding are pointed out.

cond-mat.stat-mech↗
arXiv2005

Entropy and density of states from isoenergetic nonequilibrium processes

Two identities in statistical mechanics involving entropy differences (or ratios of density of states) at constant energy are derived. The first provides a nontrivial extension of the Jarzynski equality to the microcanonical ensemble [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)], which can be seen as a ``fast-switching'' version of the adiabatic switching method for computing entropies [M. Watanabe, W. P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990)]. The second is a thermodynamic integration formula analogous to a well-known expression for free energies, and follows after taking the quasistatic limit of the first. Both identities can be conveniently used in conjunction with a scaling relation (herein derived) that allows one to extrapolate measurements taken at a single energy to a wide range of energy values. Practical aspects of these identities in the context of numerical simulations are discussed.

cond-mat.stat-mech↗
arXiv2004

Unbiased estimators for spatial distribution functions of classical fluids

We use a statistical-mechanical identity closely related to the familiar virial theorem, to derive unbiased estimators for spatial distribution functions of classical fluids. In particular, we obtain estimators for both the fluid density rho(r) in the vicinity of a fixed solute, and for the pair correlation g(r) of a homogeneous classical fluid. We illustrate the utility of our estimators with numerical examples, which reveal advantages over traditional histogram-based methods of computing such distributions.

cond-mat.stat-mech↗
arXiv2004

Does the Boltzmann principle need a dynamical correction?

In an attempt to derive thermodynamics from classical mechanics, an approximate expression for the equilibrium temperature of a finite system has been derived [M. Bianucci, R. Mannella, B. J. West, and P. Grigolini, Phys. Rev. E 51, 3002 (1995)] which differs from the one that follows from the Boltzmann principle S = k log (Omega(E)) via the thermodynamic relation 1/T= dS/dE by additional terms of "dynamical" character, which are argued to correct and generalize the Boltzmann principle for small systems (here Omega(E) is the area of the constant-energy surface). In the present work, the underlying definition of temperature in the Fokker-Planck formalism of Bianucci et al. is investigated and shown to coincide with an approximate form of the equipartition temperature. Its exact form, however, is strictly related to the "volume" entropy S = k log (Phi(E)) via the thermodynamic relation above for systems of any number of degrees of freedom (Phi(E) is the phase space volume enclosed by the constant-energy surface). This observation explains and clarifies the numerical results of Bianucci et al. and shows that a dynamical correction for either the temperature or the entropy is unnecessary, at least within the class of systems considered by those authors. Explicit analytical and numerical results for a particle coupled to a small chain (N~10) of quartic oscillators are also provided to further illustrate these facts.

cond-mat.stat-mech↗
arXiv2002

Adiabatic invariance with first integrals of motion

The construction of a microthermodynamic formalism for isolated systems based on the concept of adiabatic invariance is an old but seldom appreciated effort in the literature, dating back at least to P. Hertz [Ann. Phys. (Leipzig) 33, 225 (1910)]. An apparently independent extension of such formalism for systems bearing additional first integrals of motion was recently proposed by Hans H. Rugh [Phys. Rev. E 64, 055101 (2001)], establishing the concept of adiabatic invariance even in such singular cases. After some remarks in connection with the formalism pioneered by Hertz, it will be suggested that such an extension can incidentally explain the success of a dynamical method for computing the entropy of classical interacting fluids, at least in some potential applications where the presence of additional first integrals cannot be ignored.

cond-mat.stat-mech↗
arXiv2002

Long-lived oscillons from asymmetric bubbles

The possibility that extremely long-lived, time-dependent, and localized field configurations (``oscillons'') arise during the collapse of asymmetrical bubbles in 2+1 dimensional phi^4 models is investigated. It is found that oscillons can develop from a large spectrum of elliptically deformed bubbles. Moreover, we provide numerical evidence that such oscillons are: a) circularly symmetric; and b) linearly stable against small arbitrary radial and angular perturbations. The latter is based on a dynamical approach designed to investigate the stability of nonintegrable time-dependent configurations that is capable of probing slowly-growing instabilities not seen through the usual ``spectral'' method.

hep-th↗
arXiv2002

(Non)existence of static scalar field configurations in finite systems

Derrick's theorem on the nonexistence of stable time-independent scalar field configurations [G. H. Derrick, J. Math. Phys. 5, 1252 (1964)] is generalized to finite systems of arbitrary dimension. It is shown that the "dilation" argument underlying the theorem hinges upon the fulfillment of specific Neumann boundary conditions, providing thus new means of evading it without resorting to time-dependence or additional fields of higher spin. The theorem in its original form is only recovered when the boundary conditions are such that both the gradient and potential energies vanish at the boundaries, in which case it establishes the nonexistence of stable time-independent solutions in finite systems of more than two spatial dimensions.

hep-th↗
arXiv2002

Tsallis thermostatistics for finite systems: a Hamiltonian approach

We show that finite systems whose Hamiltonians obey a generalized homogeneity relation rigorously follow the nonextensive thermostatistics of Tsallis. In the thermodynamical limit, however, our results indicate that the Boltzmann-Gibbs statistics is always recovered, regardless of the type of potential among interacting particles. This approach provides, moreover, a one-to-one correspondence between the generalized entropy and the Hamiltonian structure of a wide class of systems, revealing a possible origin for the intrinsic nonlinear features present in the Tsallis formalism that lead naturally to power-law behavior. Finally, we confirm these exact results through extensive numerical simulations of the Fermi-Pasta-Ulam chain of anharmonic oscillators.

cond-mat.stat-mech↗
arXiv2000

Study Notes on Numerical Solutions of the Wave Equation with the Finite Difference Method

In this introductory work I will present the Finite Difference method for hyperbolic equations, focusing on a method which has second order precision both in time and space (the so-called staggered leapfrog method) and applying it to the case of the 1d and 2d wave equation. A brief derivation of the energy and equation of motion of a wave is done before the numerical part in order to make the transition from the continuum to the lattice clearer. To illustrate the extension of the method to more complex equations, I also add dissipative terms of the kind $-η\dot{u}$ into the equations. The von Neumann numerical stability analysis and the Courant criterion, two of the most popular in the literature, are briefly discussed. In the end I present some numerical results obtained with the leapfrog algorithm, illustrating the importance of the lattice resolution through energy plots.

physics.comp-ph↗