相关论文: Activated sampling in complex materials at finite …

We present a novel approach to knowledge transfer in model-based reinforcement learning, addressing the critical challenge of deploying large world models in resource-constrained environments. Our method efficiently distills a high-capacity…

Many-body systems relaxing to equilibrium can exhibit complex dynamics even if their steady state is trivial. At low temperatures or high densities their evolution is often dominated by steric hindrances affecting particle motion [1,2,3].…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

This work presents the results of modelling the ion dynamics in the ART-MS (Autoresonant Trap Mass Spectrometry) device in the quasi-static approximation. This instrument utilizes an anharmonic, purely electrostatic trap for ion confinement…

We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Monte Carlo (KMC) techniques that were recently used to solve…

We analyze quantitatively how imaging techniques with single-site resolution allow to measure thermodynamical properties that cannot be inferred from time-of-light images for the trapped Bose-Hubbard model. If the normal state extends over…

We introduce and solve a model of hardcore particles on a one dimensional periodic lattice which undergoes an active-absorbing state phase transition at finite density. In this model an occupied site is defined to be active if its left…

In-situ NMR spin-lattice relaxation measurements were performed on several vapor deposited ices. The measurements, which span more than 6 orders of magnitude in relaxation times, show a complex spin-lattice relaxation pattern that is…

We study near-equilibrium thermodynamics of bosonic atoms in a two-dimensional optical lattice by ramping up the lattice depth to convert a superfluid into an inhomogeneous mixture of superfluid and Mott insulator. Detailed study of in situ…

The use of ultrafast pump-probe conductivity (PPC) for studies of photoelectron dynamics in nonpolar molecular liquids has been based upon the perturbation of geminate recombination dynamics of trapped electrons by their laser…

Self-propelling active matter relies on the conversion of energy from the undirected, nanoscopic scale to directed, macroscopic motion. One of the challenges in the design of synthetic active matter lies in the control of dynamic states, or…

An important process for antimatter experiments is the cooling of particles in a Penning-Malmberg trap to experimentally useful temperatures. A non-neutral plasma of one species (e.g. antiprotons) can be collisionally cooled on another…

Active symmetry control - a central challenge in materials science, particularly in ferroelectrics - is achieved via mechanically assisted poling (MAP) guided by thermodynamics and phase - field modeling. This approach yields extraordinary…

The link between the energy surface of bulk systems and their dynamical properties is generally difficult to establish. Using the activation-relaxation technique (ART nouveau), we follow the change in the barrier distribution of a model of…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…

An event-driven molecular dynamics simulation of inelastic hard spheres contained in a cylinder and subject to strong vibration reproduces accurately experimental results[1] for a system of vibrofluidized glass beads. In particular, we are…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…

Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…