Related papers: Multicanonical Algorithm, Simulated Tempering, Rep…
We show that any multiple-valued function can be represented by a linear lambda term typed in a second-order polymorphic type system, using two distinct styles. The first is a circuit style, which mimics combinational circuits in switching…
We present atomic-scale computer simulations in equiatomic L1$_0$-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined…
Future developments of lighter, more compact and powerful motors-driven by environmental and sustainability considerations in the transportation industry-involve higher stresses, currents and electromagnetic fields. Strong couplings between…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
The purpose of this article is to provide a starter kit for multicanonical simulations in statistical physics. Fortran code for the $q$-state Potts model in $d=2, 3,...$ dimensions can be downloaded from the Web and this paper describes…
This paper explores learning emulators for parameter estimation with uncertainty estimation of high-dimensional dynamical systems. We assume access to a computationally complex simulator that inputs a candidate parameter and outputs a…
We present a novel Ensemble Monte Carlo Growth method to sample the equilibrium thermodynamic properties of random chains. The method is based on the multicanonical technique of computing the density of states in the energy space. Such a…
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 present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physiochemical simulations. We discuss the theory behind the method and…
In the past few years considerable progress has been made in Monte Carlo simulations of first-order phase transitions and in the analysis of the resulting finite-size data. In this paper special emphasis will be placed on multicanonical…
A novel family of dynamical Monte Carlo algorithms for lattice polymers is proposed. Our central idea is to simulate an extended ensemble in which the self-avoiding condition is systematically weakened. The degree of the self-overlap is…
We applied a multicanonical algorithm (entropic sampling) to a two-dimensional and a three-dimensional Lennard-Jones system with quasicrystalline and glassy ground states. Focusing on the ability of the algorithm to locate low lying energy…
Curie temperature and exponents are studied for the three-dimensional double-exchange model. Applying the O(N) Monte Carlo algorithm, we perform systematic finite-size scaling analyses on the data up to $20^3$ sites. The obtained values of…
An efficient approach of measuring the absolute free energy in parallel tempering Monte Carlo using the exponential averaging method is discussed and the results are compared with those of population annealing Monte Carlo using the…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
Temperature scaling is a simple method that allows to control the uncertainty of probabilistic models. It is mostly used in two contexts: improving the calibration of classifiers and tuning the stochasticity of large language models (LLMs).…
We performed numerical simulations of 2D and 3D Edwards-Anderson spin glass models by using the recently developed multicanonical ensemble. Our ergodicity times increase with the lattice size approximately as $V^3$. The energy, entropy and…