Related papers: Efficient simulated tempering with approximated we…
Using MCMC to sample from a target distribution, $\pi(x)$ on a $d$-dimensional state space can be a difficult and computationally expensive problem. Particularly when the target exhibits multimodality, then the traditional methods can fail…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
The last decade has seen the success of stochastic parameterizations in short-term, medium-range and seasonal forecasts: operational weather centers now routinely use stochastic parameterization schemes to better represent model inadequacy…
Considering high-temperature heating, the equations of transient heat conduction model require an adaptation, i.e. the dependence of thermophysical parameters of the model on the temperature is to be identified for each specific material to…
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state…
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and…
It is now well known that neural networks can be wrong with high confidence in their predictions, leading to poor calibration. The most common post-hoc approach to compensate for this is to perform temperature scaling, which adjusts the…
The linear response to temperature changes is derived for systems with overdamped stochastic dynamics. Holding both in transient and steady state conditions, the results allow to compute nonequilibrium thermal susceptibilities from…
A calculation method for engine temperatures is presented. Special focus is placed on the transient and scattering boundary conditions within the combustion chamber, including fired and coasting conditions, as well as the dynamic heat…
Time-series imputation benchmarks employ uniform random masking and shape-agnostic metrics (MSE, RMSE), implicitly weighting evaluation by regime prevalence. In systems with a dominant attractor -- homeostatic physiology, nominal industrial…
First-order phase transitions in the early universe have rich phenomenological implications, such as the production of a potentially detectable signal of stochastic relic background gravitational waves. The hypothesis that new, strongly…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Thermalized elastic membranes without distant self-avoidance are believed to undergo a crumpling transition when the microscopic bending stiffness is comparable to $kT$, the scale of thermal fluctuations. Most potential physical…
The glassy dynamics of soft harmonic spheres is often mapped onto the dynamics of hard spheres by considering an effective diameter for the soft particles and therefore an effective packing fraction. While in this approach the thermal…
A study on a parametrized model of a composite barrier FTJ (three-interface system, with a non-polar dielectric layer) under an external bias voltage and at room temperature, using FEM-based simulations, was performed. The approach involves…
We review theoretical approaches to analyzing efficiency of steady state heat to work conversion which is crucial in the timely problem of optimizing efficiency of small-scale heat engines and refrigerators. A rather abstract perspective of…
Models with radiative symmetry breaking typically feature strongly supercooled first-order phase transitions, which result in an observable stochastic gravitational wave background. In this work, we analyse the role of higher order thermal…
We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…
Simulating quantum dynamics beyond the reach of classical computers is one of the main envisioned applications of quantum computers. The most promising quantum algorithms to this end in the near-term are the simplest, which use the Trotter…
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols have been introduced that involve using simulations with…