Related papers: Monte Carlo simulations of the L10 long-range orde…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
We present a fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of systems with long-range interactions that reproduces the dynamics of a standard implementation exactly, i.e., the generated configurations and…
We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…
We study the morphological evolution of strained heteroepitaxial films using kinetic Monte Carlo simulations in two dimensions. A novel Green's function approach, analogous to boundary integral methods, is used to calculate elastic energies…
Taking the two-dimensional Ising model for example, short-time behavior of critical dynamics with a conserved order parameter is investigated by Monte Carlo simulations. Scaling behavior is observed, but the dynamic exponent $z$ is updating…
We study a number of different ingredients, related to long range order observed in lattice QCD simulations, using a simple "deformed QCD" model. This model is a weakly coupled gauge theory, which however has all the relevant crucial…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas of interacting monomers adsorbed on one-dimensional channels arranged in a triangular…
Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective…
The computation of interfacial free energies between coexisting phases (e.g.~saturated vapor and liquid) by computer simulation methods is still a challenging problem due to the difficulty of an atomistic identification of an interface, and…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
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…
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Properties of thin films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy…
Fatigue and aging of materials are, in large part, determined by the evolution of the atomic-scale structure in response to strains and perturbations. This coupling between microscopic structure and long time scales remains one of the main…
Kinetics of the optical and Raman response in YBa_2Cu_3O_{6.4} were studied during room temperature annealing following heat treatment. The superconducting T_c, dc resistivity, and low-energy optical conductivity recover slowly, implying a…
Critical scaling and universality in the short-time dynamics for antiferromagnetic models on a three-dimensional stacked triangular lattice are investigated using Monte Carlo simulation. We have determined the critical point by searching…
Long-range interactions are relevant for a large variety of quantum systems in quantum optics and condensed matter physics. In particular, the control of quantum-optical platforms promises to gain deep insights in quantum-critical…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
With Monte Carlo simulations, we investigate the relaxation dynamics with a domain wall for magnetic systems at the critical temperature. The dynamic scaling behavior is carefully analyzed, and a dynamic roughening process is observed. For…