Related papers: Accurate Hydrogen Spectral Simulations with a Comp…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
The statistical multifragmentation model (SMM) has been widely used to explain experimental data of intermediate energy heavy ion collisions. A later entrant in the field is the canonical thermodynamic model (CTM) which is also being used…
With the era of precision cosmology upon us, and upcoming surveys expected to further improve the precision of our observations below the percent level, ensuring the accuracy of our theoretical cosmological model is of the utmost…
We present the first fast and detailed computation of the cosmological recombination radiation released during the hydrogen (redshift z ~ 1300) and helium (z ~ 2500 and z ~ 6000) recombination epochs, introducing the code CosmoSpec. Our…
We investigate the ionization of hydrogen in a dynamic Solar atmosphere. We show that the time scale for ionization/recombination can be estimated from the eigenvalues of a modified rate matrix where the optically thick Lyman transitions…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semi-volatile carbonyl compounds that contribute largely to indoor air pollution in crowded environments. Kinetic models have been developed…
In the Simulations and Constructions of the Reionization of Cosmic Hydrogen (SCORCH) project, we compare analytical models of the hydrogen ionization fraction with radiation-hydrodynamic simulations. We derive analytical models of the…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
A new modeling way of describing the continuous absorption of electromagnetic (EM) radiation in dense partially ionized hydrogen plasma is tested in this work. It is shown that the obtained results give a possibility of calculating spectral…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
The spectral line shapes for hydrogen-like heavy ion emitters embedded in strongly correlated two-component electron-ion plasmas are investigated with numerical simulations. For that purpose the microfield fluctuations are calculated by…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
Numerical climate model simulations run at high spatial and temporal resolutions generate massive quantities of data. As our computing capabilities continue to increase, storing all of the data is not sustainable, and thus it is important…
Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in reflection - diffraction through materials has only been…
We report a detailed study of high-order harmonic generation (HHG) in helium. When comparing predictions from a single-active-electron model with those from all-electron simulations, such as ATTOMESA and R-matrix with time-dependence, which…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
We present new calculations of the inhomogeneous process of cosmological reionization by carefully following the radiative transfer in pre-computed hydrodynamical simulations of galaxy formation. These new computations represent an…