Related papers: Combining Metadynamics and Integrated Tempering Sa…
The past two decades have seen a revolution in statistical physics, generalizing it to apply to systems of arbitrary size, evolving while arbitrarily far from equilibrium. Many of these new results are based on analyzing the dynamics of the…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
In this article, we present an improved version of the PULSE method (Partition function Unsupervised Learning Sampling and Evaluation) for estimating the thermodynamic properties of chemically disordered compounds. The aim is to reduce the…
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].…
In fire spread simulations, heat transfer and pyrolysis are processes to describe the thermal degradation of solid material. In general, the necessary material parameters cannot be directly measured. They are implicitly deduced from micro-…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average…
Cloud droplets containing ice-nucleating particles (INPs) may freeze at temperatures above the homogeneous freezing threshold temperature. This process, referred to as immersion freezing, is one of the modulators of aerosol-cloud…
Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through…
Simulated tempering is popular method of allowing MCMC algorithms to move between modes of a multimodal target density {\pi}. One problem with simulated tempering for multimodal targets is that the weights of the various modes change for…
We present a realistic molecular-dynamics treatment of laser-cooled ions in radiofrequency ion traps which avoids previously made simplifications such as modeling laser cooling as a friction force and combining individual heating mechanisms…
Bayesian statistical inference has become increasingly important for the analysis of observations from the Advanced LIGO and Advanced Virgo gravitational-wave detectors. To this end, iterative simulation techniques, in particular nested…
Magnetothermodynamics (MTD) is the study of compression and expansion of magnetized plasma with an eye towards identifying equations of state for magneto-inertial fusion experiments. We present recent results from SSX experiments on the…
Hamiltonian Monte Carlo (HMC) is widely used for sampling from high dimensional target distributions with densities known up to proportionality. While HMC exhibits favorable scaling properties in high dimensions, it struggles with strongly…
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…
Studying plasma dynamics is crucial for understanding processes like inertial confinement fusion, material damage, and shockwave formation from intense laser or current interactions. While pump-probe methods are standard for capturing these…
We develop a new approach for efficient and scalable simulations of measurement and control of quantum systems built upon existing phase-space methods, namely the Truncated Wigner Approximation (TWA). We benchmark against existing…
A thermodynamic formulation of jammed matter is reviewed. Experiments and simulations of compressed emulsions and granular materials are then used to provide a foundation for the thermodynamics.
Thermal boundary conditions has played an increasingly important role in revealing the nature of short-range spin glasses and is likely to be relevant also for other disordered systems. Diffusion method initializing each replica with a…
The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may be significantly increased by setting an upper limit on the…