Related papers: Inclusion and validation of electronic stopping in…
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…
Electronic effects are believed to be important in high--energy radiation damage processes where high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
The entanglement spectrum (ES) provides a barometer of quantum entanglement and encodes physical information beyond that contained in the entanglement entropy. In this paper, we explore the ES of stabilizer codes, which furnish exactly…
The stopping power of protons and deuterons in low energy collisions with helium gas targets is investigated with the numerical solution of the time-dependent Schr\"odinger coupled-channels equations using molecular orbital wavefunctions.…
In the N-B-LSSM, we calculate the electric dipole moments (EDMs) of lepton and neutron at the one loop level via the Mass Insertion Approximation (MIA). In the Standard Model (SM), charge parity (CP) violation originates only from the…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
In this work we propose a non-perturbative approximation to the electronic stopping power based on the central screened potential of a projectile moving in a free electron gas, by Nagy and Apagyi. We used this model to evaluate the energy…
Nuclear stopping in the heavy ion collisions over a beam energy range from SIS, AGS up to SPS is studied in the framework of the modified UrQMD transport model, in which mean field potentials of both formed and "pre-formed" hadrons (from…
The Sllod equations of motion enable modeling of homogeneous flow at the atomic scale, and are commonly used to predict fluid properties such as viscosity. However, few publicly available codes support such simulations, and those that do…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
The Multiple Mapping Conditioning / Large Eddy Simulation (MMC-LES) approach is used to simulate a supersonic lifted hydrogen jet flame, which features shock-induced autoignition, shock-flame interaction, lifted flame stabilization, and…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
We obtain and analyze the effect of electron-electron Coulomb interaction on the time dependent current flowing through a mesoscopic system connected to biased semi-infinite leads. We assume the contact is gradually switched on in time and…
Thermal electrons cannot directly participate in the process of diffusive acceleration at electron-ion shocks because their Larmor radii are smaller than the shock transition width: this is the well-known electron injection problem of…
Molecular Dynamics (MD) simulations of standard systems of interacting particles ("atoms") give excellent agreement with the equipartition theorem for the average energy, but we find that these simulations exhibit finite-size effects in the…
Energy dissipation in collisionless shocks is a key mechanism in various astrophysical environments. Its non-linear nature complicates analytical understanding and necessitate Particle-in-Cell (PIC) simulations. This study examines the…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…