Related papers: Adaptive Equilibration of Molecular Dynamics Simul…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
We discuss the onset of the thermalization process in high-energy heavy-ion collisions from a weak coupling perspective, using classical-statistical real-time lattice simulations as a first principles tool to study the pre-equilibrium…
In numerous realizations of complex plasmas, dust-dust interactions are characterized by two screening lengths and are thus better described by a combination of Yukawa potentials. The present work investigates the static correlations and…
The idealized mode coupling theory (MCT) is applied to colloidal systems interacting via short-range attractive interactions of Yukawa form. At low temperatures MCT predicts a slowing down of the local dynamics and ergodicity breaking…
Novel methods for diagnostics of molecular hydrogen plasma processes, such as ionization, production of high vibrational levels, dissociation of molecules via excitation to singlet and triplet states and production of metastable states, are…
Geothermal field modeling is often associated with uncertainties related to the subsurface static properties and the dynamics of fluid flow and heat transfer. Uncertainty quantification using simulations is a useful tool to design optimum…
We develop a method for calculating the equilibrium properties of the liquid-solid phase transition in a classical, ideal, multi-component plasma. Our method is a semi-analytic calculation that relies on extending the accurate fitting…
This article develops a novel data assimilation methodology, addressing challenges that are common in real-world settings, such as severe sparsity of observations, lack of reliable models, and non-stationarity of the system dynamics. These…
The discretization of robust quadratic optimal control problems under uncertainty using the finite element method and the stochastic collocation method leads to large saddle-point systems, which are fully coupled across the random…
In this paper, we suggest a novel sampling method for Monte Carlo molecular simulations. In order to perform efficient sampling of molecular systems, it is advantageous to avoid extremely high energy configurations while also retaining the…
Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the…
In this article we study intrusive uncertainty quantification schemes for systems of conservation laws with uncertainty. Standard intrusive methods lead to oscillatory solutions which sometimes even cause the loss of hyperbolicity. We…
We apply microcanonical ensemble considerations to suggest that, whenever it may thermalize, a general disorder-free many-body Hamiltonian of a typical atomic system has solid-like eigenstates at low energies and fluid-type (and gaseous,…
This work is concerned with the development of a novel, accurate equation of state for describing partially ionised air plasma in local thermodynamic equilibrium. One key application for this new equation of state is the simulation of…
Numerous studies have focused on learning and understanding the dynamics of physical systems from video data, such as spatial intelligence. Artificial intelligence requires quantitative assessments of the uncertainty of the model to ensure…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
We describe a method that focuses sampling effort on a user-defined selection of a large system, which can lead to substantial decreases in computational effort by speeding up the calculation of nonbonded interactions. A naive approach can…
We describe a hybrid molecular dynamics approach for the description of ultracold neutral plasmas, based on an adiabatic treatment of the electron gas and a full molecular dynamics simulation of the ions, which allows us to follow the…