Related papers: Scalable Multitemperature Free Energy Sampling of …
We present a mechanism to steer the sampling diversity of denoising diffusion and flow matching models, allowing users to sample from a sharper or broader distribution than the training distribution. We build on the observation that these…
To analyze the $\pm J$ XY spin-glass in three dimensions, we verified a method aimed at obtaining a high-precision dynamical exponent $z$ from the correlation length in the nonequilibrium relaxation process. The obtained $z$ yielded…
We employ a procedure that enables us to calculate the excess free energies for a finite Ising cylinder with domain walls analytically. This procedure transparently covers all possible configurations of the domain walls under given boundary…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
Experiments and computer simulation studies have revealed existence of rich dynamics in the orientational relaxation of molecules in confined systems such as water in reverse micelles, cyclodextrin cavities and nano-tubes. Here we introduce…
A spin-1 Ising model incorporating positional order to a standard lattice gas with no attractive interactions is introduced and found to be consistent with all known attributes of the freezing transition of the hard-sphere system.…
The dynamic evolution at zero temperature of a uniform Ising ferromagnet on a square lattice is followed by Monte Carlo computer simulations. The system always eventually reaches a final, absorbing state, which sometimes coincides with a…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
Two kinds of recursive lattices with the same coordination number but different unit cells (2-D square and 3-D cube) are constructed and the antiferromagnetic Ising model is solved exactly on them to study the stable and metastable states.…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
The diffusion and flow of amorphous materials, such as glasses and granular materials, has resisted a simple microscopic description, analogous to defect theories for crystals. Early models were based on either gas-like inelastic collisions…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
We present here two novel algorithms for simulated tempering simulations, which break detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we…
The Ising model is well-known for illustrating the fundamental characteristics of phase transitions in closed systems. In this article, we propose a generalization of the two-dimensional Ising model to open systems, considering the…
In this work, we consider a parameterized Ising model with long-range symmetric pairwise interactions on a network of spin $\frac{1}{2}$ particles. The system is designed with symmetric dynamics, allowing for the reduction of the state…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
The paper is a continuation of arXiv:2012.10364, where the approach was developed to constructing the exact matrix model for any generalized Ising system, and such model was constructed for certain 2d system. In this paper, the properties…
Nested sampling is a Bayesian sampling technique developed to explore probability distributions lo- calised in an exponentially small area of the parameter space. The algorithm provides both posterior samples and an estimate of the evidence…
We report an effective functional form for the spin-spin correlation function of the 2D Ising model as a function of temperature and field. Although the Ising model has been well studied, no analytical result for the spin-spin correlation…