Related papers: Trajectory-Dependent Electronic Energy Losses in I…
A key ingredient of hydrodynamical modeling of relativistic heavy ion collisions is thermal initial conditions, an input that is the consequence of a pre-thermal dynamics which is not completely understood yet. In the paper we employ a…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
In the design phase of an electrical machine, finite element (FE) simulation are commonly used to numerically optimize the performance. The output of the magneto-static FE simulation characterizes the electromagnetic behavior of the…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics…
The nanometric track-structure of energetic ion beams in biological media determines the direct physical damage to living cells, which is one of the main responsibles of their killing or inactivation during radiotherapy treatments or under…
This work applies concepts of artificial neural networks to identify the parameters of a mathematical model based on phase fields for damage and fracture. Damage mechanics is the part of the continuum mechanics that models the effects of…
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
If one-electron observables of a many-electron system are of interest, a many-electron dynamics can be represented exactly by a one-electron dynamics with effective potentials. The formalism for this reduction is provided by the Exact…
We investigate the effect of energy loss of jets in high energy heavy ion collisions by using a full three-dimensional space-time evolution of a fluid combined with (mini-)jets that are explicitly evolved in space-time. In order to fit the…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
We present an accurate determination of the magic angle conditions at which the sample-orientation induced fine structure variation is eliminated in the core-level electron energy loss spectroscopy of anisotropic systems. Our result paves…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Significant beam loss caused by the charge exchange processes and ions impact induced outgassing play a crucial role in the limitation of the maximum number of accumulated heavy ions during the high intensity operation in the accelerators.…
Accurate cross section data for electron impact ionization (EII) are needed in order to interpret the spectra of collisionally ionized plasmas both in astrophysics and in the laboratory. Models and spectroscopic diagnostics of such plasmas…