Related papers: Efficient implementation and performance analysis …
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
We investigate the dependence of the yield of positive secondary ions created upon impact of primary He, B and Ne ions on geometry and electronic and nuclear energy deposition by the projectiles. We employ pulsed beams in the medium energy…
A one dimensional Vlasov Poisson simulation code is employed to investigate the plasma sheath considering electron induced secondary electron emission (SEE) and backscattering. The SEE coefficient is commonly treated as constant in a range…
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
Intelligent reflecting surface (IRS) is an emerging technology to enhance the spectral and energy efficiency of wireless communications cost-effectively. This letter considers a new multi-IRS aided wireless network where a cascaded…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of systems in the gas phase and solid state. Here, we extend HHS to…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
The electromagnetic (EM) features of reconfigurable intelligent surfaces (RISs) fundamentally determine their operating principles and performance. Motivated by these considerations, we study a single-input single-output (SISO) system in…
The variable range hopping (VRH) model has been widely applied to describe electrical transport in disordered systems, providing theoretical formulas to fit temperature-dependent electric conductivity. These models rely on oversimplified…
We extend the Landauer-B\"uttiker probe formalism for conductances to the high bias regime, and study the effects of environmentally-induced elastic and inelastic scattering on charge current in single molecule junctions, focusing on…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
Electrodeposition and stripping are fundamental electrochemical processes for metals and have gained importance in rechargeable Li-ion batteries due to lithium metal electrodes. The electrode kinetics associated with lithium metal…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Electron-stimulated desorption (ESD) of cryosorbed molecules on surfaces is a process of relevance to fields as varied as vacuum dynamics in accelerators and astrochemistry. While desorption from such molecular systems induced by keV…
We consider the problem of sampling from a posterior distribution arising in Bayesian inverse problems in science, engineering, and imaging. Our method belongs to the family of independence Metropolis-Hastings (IMH) sampling algorithms,…