Related papers: Mean-Field Ring Polymer Rates Using a Population D…
The possibility to apply phase-space methods to many-body interacting systems might provide accurate descriptions of correlations with a reduced numerical cost. For instance, the so--called stochastic mean-field phase-space approach, where…
We present a simple reaction kinetics model to describe the polymer synthesis used by Lusignan et al. (PRE, 60, 5657, 1999) to produce randomly branched polymers in the vulcanization class. Numerical solution of the rate equations gives…
This paper investigates the use of transformers to approximate the mean-field dynamics of interacting particle systems exhibiting collective behavior. Such systems are fundamental in modeling phenomena across physics, biology, and…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…
We investigate the class of $\sigma$-stable Poisson-Kingman random probability measures (RPMs) in the context of Bayesian nonparametric mixture modeling. This is a large class of discrete RPMs which encompasses most of the the popular…
We present a systematic and reliable methodology, termed hierarchical mean-field theory (HMFT), to study and predict the behavior of strongly coupled many-particle systems. HMFT is a simple approximation, based upon group theoretical…
Scientific Machine Learning is transforming traditional engineering industries by enhancing the efficiency of existing technologies and accelerating innovation, particularly in modeling chemical reactions. Despite recent advancements, the…
The meshless/meshfree radial basis function (RBF) method is a powerful technique for interpolating scattered data. But, solving large RBF interpolation problems without fast summation methods is computationally expensive. For RBF…
This paper proposes a mode multigrid (MMG) method, and applies it to accelerate the convergence of the steady state flow on unstructured grids. The dynamic mode decomposition (DMD) technique is used to analyze the convergence process of…
Two algorithms that combine Brownian dynamics (BD) simulations with mean-field partial differential equations (PDEs) are presented. This PDE-assisted Brownian dynamics (PBD) methodology provides exact particle tracking data in parts of the…
Independent random monomer activities are considered on a mean-feld monomer-dimer model. Under very general conditions on the randomness the model is shown to have a self-averaging pressure density that obeys a solvable variational…
Over the last decades, various "non-linear" MCMC methods have arisen. While appealing for their convergence speed and efficiency, their practical implementation and theoretical study remain challenging. In this paper, we introduce a…
Although real-world complex systems typically interact through sparse and heterogeneous networks, analytic solutions of their dynamics are limited to models with all-to-all interactions. Here, we solve the dynamics of a broad range of…
As phase-field modeling (PFM) is booming across various disciplines and has been proven fitted for numerically modeling interfacial problems, we aim at taking a step back to revisit its fundamental validity, in the light of non-equilibrium…
The present article is based on a previous one, where a second quantized field theory on the world sheet for summing the planar graphs of phi^3 theory was developed. In this earlier work, the ground state of the model was determined using a…
A mean-field monomer-dimer model which includes an attractive interaction among both monomers and dimers is introduced and its exact solution rigorously derived. The Heilmann-Lieb method for the pure hard-core interacting case is used to…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We study structural properties of a ring polymeric melt confined in a film in comparison to a linear counterpart using molecular dynamics simulations. Local structure orderings of ring and linear polymers in the vicinity of the surface are…