Related papers: Sensitivity Analysis and Uncertainty Quantificatio…
The primary emphasis of this work on kinetics is to illustrate the a posteriori approach to applications, where focus on data leads to novel outcomes, rather than the a priori tendencies of applied analysis which imposes constructs on the…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
Predictive simulations of mixed plasma discharges, like deuterium-tritium plasmas, rely on self-consistent models for particle transport. These models have to be validated with interpretive analysis of existing experiments. Accounting for…
Statistical estimation of the prediction uncertainty of physical models is typically hindered by the inadequacy of these models due to various approximations they are built upon. The prediction errors due to model inadequacy can be handled…
Uncertainty quantification of complex technical systems is often based on a computer model of the system. As all models such a computer model is always wrong in the sense that it does not describe the reality perfectly. The purpose of this…
Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first principles…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
A kinetic equation is derived for the phase density of a system of point particles, generating a system of integro-differential equations for distribution functions that have a deterministic meaning. The derivation took into account the…
A nonperturbative correction to the thermal nucleation rate of critical bubbles in a first order phase transition is estimated. The correction originates from large-amplitude fluctuations which may be present before the transition occurs.…
Kinetic rate constants fundamentally characterize the dynamics of the chemical interaction of macromolecules, and thus their study sets a major direction in experimental biochemistry. The estimation of such constants is often challenging,…
The kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations…
We present an approach using a combination of coupled channel scattering calculations with a machine- learning technique based on Gaussian Process regression to determine the sensitivity of the rate constants for non-adiabatic transitions…
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…
Point-like topological defects are singular configurations that occur in a variety of in and out of equilibrium systems with two-dimensional orientational order. As they are associated with a nonzero circuitation condition, the presence of…
Point processes are stochastic models generating interacting points or events in time, space, etc. Among characteristics of these models, first-order intensity and conditional intensity functions are often considered. We focus on…
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
In a previous paper (J. Phys. A 36, 11807 (2003)), we introduced the `asymptotic iteration method' for solving second-order homogeneous linear differential equations. In this paper, we study perturbed problems in quantum mechanics and we…
Conjunction assessment requires knowledge of the uncertainty in the predicted orbit. Errors in the atmospheric density are a major source of error in the prediction of low Earth orbits. Therefore, accurate estimation of the density and…
This work investigates the influence of directional properties of decoherence on kinetics rate equations. The physical reality is understood as a chain of unitary and decoherence events. The former are quantum-deterministic, while the…