Related papers: Efficient Monte Carlo simulation of a glass formin…
A method is presented, which allows to sample directly low-temperature configurations of glassy systems, like spin glasses. The basic idea is to generate ground states and low lying excited configurations using a heuristic algorithm. Then,…
An extended ensemble Monte Carlo algorithm is proposed by introducing a violation of the detailed balance condition to the update scheme of the inverse temperature in simulated tempering. Our method, irreversible simulated tempering, is…
We consider quantum-to-classical mapping for an arbitrary system of interacting spins at finite temperatures. We prove that, in the large-$S$ limit, the asymptotic form of the partition function coincides with that of a classical model for…
The growth of cooperatively rearranging regions was invoked long ago by Adam and Gibbs to explain the slowing down of glass-forming liquids. The lack of knowledge about the nature of the growing order, though, complicates the definition of…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Binary magnetic square lattice Ising system with nearest neighbour interactions were simulated using the Monte Carlo technique. Two types of ions were randomly distributed on the lattice sites, one type interacting ferromagnetic and the…
Spin glasses have competing interactions that lead to a rough energy landscape which is highly susceptible to small perturbations. These chaotic effects strongly affect numerical simulations and, as such, gaining a deeper understanding of…
Parallel tempering is a meta-algorithm for Markov Chain Monte Carlo that uses multiple chains to sample from tempered versions of the target distribution, enhancing mixing in multi-modal distributions that are challenging for traditional…
We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average…
To solve a long-standing problem of condensed matter physics with determining a proper description of the thermodynamic evolution of the time scale of molecular dynamics near the glass transition, we extend the well-known Adam-Gibbs model…
We present the results of a large-scale numerical study of the equilibrium three-dimensional Edwards-Anderson Ising spin glass with Gaussian disorder. Using parallel tempering (replica exchange) Monte Carlo we measure various static, as…
We study the 3D Edwards-Anderson model with binary interactions by Monte Carlo simulations. Direct evidence of finite-size scaling is provided, and the universal finite-size scaling functions are determined. Using an iterative extrapolation…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We…
We discuss some generic features of the dynamics of glass-forming liquids close to the glass transition singularity of the idealized mode-coupling theory (MCT). The analysis is based on a recent model by one of the authors for the…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…
A comparative study is reported on the dynamics of a glass-forming epoxy resin when the glass transition is approached through different paths: cooling, compression, and polymerization. In particular, the influence of temperature, pressure…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…