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We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…
We study the simultaneous estimation of multiple phases as a discretised model for the imaging of a phase object. We identify quantum probe states that provide an enhancement compared to the best quantum scheme for the estimation of each…
In this work we study the problem of State Estimation(SE) in large-scale, 3-phase coupled, unbalanced distribution systems. More specifically, we address the problem of including mixed real-time measurements, synchronized and…
Parallel test-time scaling (TTS) is a pivotal approach for enhancing large language models (LLMs), typically by sampling multiple token-based chains-of-thought in parallel and aggregating outcomes through voting or search. Recent advances…
We perform large scale simulations to characterize the transition in quenched QCD. It is shown by a rigorous finite size scaling that the transition is of first order. After this qualitative feature quantitative results are obtained with…
Simulations of systems with quenched disorder are extremely demanding, suffering from the combined effect of slow relaxation and the need of performing the disorder average. As a consequence, new algorithms, improved implementations, and…
New sampling algorithms based on simulating continuous-time stochastic processes called piece-wise deterministic Markov processes (PDMPs) have shown considerable promise. However, these methods can struggle to sample from multi-modal or…
Pre-trained transformer models shine in many natural language processing tasks and therefore are expected to bear the representation of the input sentence or text meaning. These sentence-level embeddings are also important in…
We consider the Ising model on the two-dimensional square lattice where on each horizontal line, called "layer", the interaction is given by a ferromagnetic Kac potential with coupling strength $J_\gamma(x,y)=\gamma J(\gamma(x-y))$, where…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
We present a new training methodology for transformers using a multilevel, layer-parallel approach. Through a neural ODE formulation of transformers, our application of a multilevel parallel-in-time algorithm for the forward and…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
We explore the cooperative behaviour and phase transitions of interacting networks by studying a simplified model consisting of Ising spins placed on the nodes of two coupled Erd\"os-R\'enyi random graphs. We derive analytical expressions…
We develop new perturbation techniques for conducting convergence analysis of various first-order algorithms for a class of nonsmooth optimization problems. We consider the iteration scheme of an algorithm to construct a perturbed…
This paper explores advanced electrode modeling in the context of separate and parallel transcranial electrical stimulation (tES) and electroencephalography (EEG) measurements. We focus on boundary condition based approaches that do not…
This paper proposes a computationally efficient simulation strategy for cold thermal energy storage (TES) systems based on phase change material (PCM). Taking as a starting point the recent design of a TES system based on PCM, designed to…
The matrix product structure is considered on a regular lattice in the hyperbolic plane. The phase transition of the Ising model is observed on the hyperbolic $(5, 4)$ lattice by means of the corner-transfer-matrix renormalization group…
We describe a simple nearest-neighbor Ising model that is capable of supporting a gas, liquid, crystal, in characteristic relationship to each other. As the parameters of the model are varied one obtains characteristic patterns of phase…
The increasing need for energy storage solutions to balance variable renewable energy sources has highlighted the potential of Pumped Thermal Electricity Storage (PTES). In this paper, we investigate the trade-offs between model accuracy…
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multiple intermediate states to ensure sufficient overlap in…