Related papers: Dynasor 2: From Simulation to Experiment Through C…
Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…
We develop a highly efficient method to numerically simulate thermal fluctuations and correlations in non-relativistic continuous bosonic one-dimensional systems. The method is suitable for arbitrary local interactions as long as the system…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
We present x-ray photon correlation spectroscopy measurements of the atomic dynamics in a Zr67Ni33 metallic glass, well below its glass transition temperature. We find that the decay of the density fluctuations can be well described by…
To date X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we focus on nuclear dynamical effects in X-ray spectra…
Velocity and density structure factors are measured over a hydrodynamic range of scales in a horizontal quasi-2d fluidized granular experiment, with packing fractions $\phi\in[10%,40%]$. The fluidization is realized by vertically vibrating…
We derive an analytical expression for a novel large-scale structure observable: the line correlation function. The line correlation function, which is constructed from the three-point correlation function of the phase of the density field,…
A two-component two-dimensional (2D) dipolar bosonic system in the bilayer geometry is considered. By performing quantum Monte Carlo simulations in a wide range of layer spacings we analyze in detail the pair correlation functions, the…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…
Filtered Poisson processes are often used as reference models for intermittent fluc- tuations in physical systems. Such a process is here extended by adding a noise term, either as a purely additive term to the process or as a dynamical…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
Colloidal dispersions are prized as model systems to understand basic properties of materials, and are central to a wide range of industries from cosmetics to foods to agrichemicals. Among the key developments in using colloids to address…
We present the covariance analysis of two successful nuclear energy density functionals, (i) a non-relativistic Skyrme functional built from a zero-range effective interaction, and (ii) a relativistic nuclear energy density functional based…
Expanding upon previous work, using the path-integral formalism we derive expressions for the one-particle reduced density matrix and the two-point correlation function for a quadratic system of bosons that interact through a general class…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Discovering the underlying dynamics of complex systems from data is an important practical topic. Constrained optimization algorithms are widely utilized and lead to many successes. Yet, such purely data-driven methods may bring about…
From understanding the sand on the beach to the foam on your beer, soft sphere simulations have been crucial to the study of the amorphous world around us. However, many of the materials we interact with on a daily basis aren't comprised of…
Detailed information on the fission process can be inferred from the observation, modeling and theoretical understanding of prompt fission neutron and $\gamma$-ray~observables. Beyond simple average quantities, the study of distributions…
The dynamics of star polymers has been investigated via extensive Molecular- and Brownian Dynamics simulations for a large range of functionality $f$ and packing fraction $\eta$. The calculated isodiffusivity curves display both minima and…