Related papers: A comparative study of selected parallel tempering…
We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…
Fast and accurate sampling method is in high demand, in order to bridge the large gaps between molecular dynamic simulations and experimental observations. Recently, integrated tempering enhanced sampling method (ITS) has been proposed and…
Spin systems with frustration and disorder are notoriously difficult to study both analytically and numerically. While the simulation of ferromagnetic statistical mechanical models benefits greatly from cluster algorithms, these accelerated…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
Markov Chain Monte Carlo (MCMC) underlies both statistical physics and combinatorial optimization, but mixes slowly near critical points and in rough landscapes. Parallel Tempering (PT) improves mixing by swapping replicas across…
Two important enhanced sampling algorithms, simulated (ST) and parallel (PT) tempering, are commonly used when ergodic simulations may be hard to achieve, e.g, due to a phase space separated by large free-energy barriers. This is so for…
Dilute dipolar Ising magnets remain a notoriously hard problem to tackle both analytically and numerically because of long-ranged interactions between spins as well as rare region effects. We study a new type of anisotropic dilute dipolar…
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In…
As spin glass materials have extremely slow dynamics, devious numerical methods are needed to study low-temperature states. A simple and fast optimization version of the classical Kasteleyn treatment of the Ising model is described and…
A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp.…
We numerically investigate the spin glass energy interface problem in three dimensions. We analyze the energy cost of changing the overlap from -1 to +1 at one boundary of two coupled systems (in the other boundary the overlap is kept fixed…
A new parallel algorithm for simulating Ising spin systems is presented. The sequential prototype is the n-fold way algorithm cite{BKL75}, which is efficient but is hard to parallelize using conservative methods. Our parallel algorithm is…
The effectiveness of a new algorithm, parallel tempering, is studied for numerical simulations of biological molecules. These molecules suffer from a rough energy landscape. The resulting slowing down in numerical simulations is overcome by…
We propose a new global optimization method ({\em Simulated Tempering}) for simulating effectively a system with a rough free energy landscape (i.e. many coexisting states) at finite non-zero temperature. This method is related to simulated…
We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is…
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 introduce efficient parallel algorithms for sampling from the Gibbs distribution and estimating the partition function of Ising models. These algorithms achieve parallel efficiency, with polylogarithmic depth and polynomial total work,…
In this paper we present extensions to the original adaptive parallel tempering algorithm. Two different approaches are presented. In the first one we introduce state-dependent strategies using current information to perform a swap step. It…
The frustrated Ising model in two dimensions is revisited. The frustration is quantified in terms of the number of non-trivial plaquettes which is invariant under the Nishimori gauge symmetry. The exact ground state energy is calculated…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…