Related papers: A numerical method for determining the interface f…
We introduce a generic, parallel Wang-Landau method that is naturally suited to implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework in which densities of states for overlapping…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
The bond-propagation (BP) algorithm for the specific heat of the two dimensional Ising model is developed and that for the internal energy is completed. Using these algorithms, we study the critical internal energy and specific heat of the…
Wang and Landau proposed recently, a simple and flexible non-Boltzmann Monte Carlo method for estimating the density of states, from which the macroscopic properties of a closed system can be calculated. They demonstrated their algorithm by…
Coarse-grained (lattice-) models have a long tradition in aiding efforts to decipher the physical or biological complexity of proteins. Despite the simplicity of these models, however, numerical simulations are often computationally very…
Paying attention to the difference of density of states, \Delta ln g(E) = ln g(E+\Delta E) - ln g(E), we study the convergence of the Wang-Landau method. We show that this quantity is a good estimator to discuss the errors of convergence,…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
Using the numerical results of the finite-size scaling study of the q-state Potts model by Bloete and Nightingale, we obtain conjectured expressions for the universal amplitude of the free energy density.
We conjecture the inversion relations for thermalized solvable interaction round the face (IRF) two dimensional lattice models. We base ourselves on an ansatz for the Baxterization described by the author in the 90's. We solve these…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
Statistical systems on random networks can be formulated in terms of partition functions expressed with integrals by regarding Feynman diagrams as random networks. We consider the cases of random networks with bounded but generic degrees of…
We introduce a classical algorithm to approximate the free energy of local, translation-invariant, one-dimensional quantum systems in the thermodynamic limit of infinite chain size. While the ground state problem (i.e., the free energy at…
We extend the high-temperature series of the free energy for the XY model in two dimensions to order $\beta^{48}$ from the previous order of $\beta^{22}$ by applying the improved algorithm of the finite lattice method. The long series…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…
We perform a study of the universality of the finite size scaling functions of interface free energies in the 3d Ising model. Close to the hot/cold phase transition, we observe very good agreement with the same scaling functions of the 4d…
Tuning the interface properties of multiphase models is of paramount importance to the final goal of achieving a one-to-one matching with nucleation and cavitation experiments. The surface tension, at the leading order, and the Tolman…
We derive a universal relation for the critical temperatures of the $q$-state Potts model based on the counting of domain-wall microstates. By balancing interface energy against configurational entropy, we show that the critical temperature…
Monte Carlo algorithms such as the Wang-Landau algorithm and similar `entropic' methods are able to accurately sample the density of states of model systems and thereby give access to thermal equilibrium properties at any temperature.…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…