Related papers: Molecular Dynamics Study of Plasmon-Mediated Chemi…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Photoresponse of bimetallic Au-Ag nanoparticle embedded soda glass (Au-Ag@SG) substrate is reported for surface plasmon assisted optical switching using 808 nm excitation. Au-Ag@SG system is made by an ion beam technique where Ag^+ is…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
Recent experiments (R. A. Baragiola and C. A. Dukes, Phys. Rev. Lett. {\bf 76}, 2547 (1996)) with slow ions incident at grazing angle on metal surfaces have shown that bulk plasmons are excited under conditions where the ions do not…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We examine electron-electron mediated relaxation following excitation of a correlated system by an ultrafast electric field pump pulse. The results reveal a dichotomy in the temporal evolution as one tunes through a Mott metal-to-insulator…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
An important process for antimatter experiments is the cooling of particles in a Penning-Malmberg trap to experimentally useful temperatures. A non-neutral plasma of one species (e.g. antiprotons) can be collisionally cooled on another…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We propose a method to directly couple molecular dynamics, finite element method and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field emitting…
The dynamics of several light filaments (spatial optical solitons) propagating in an optically nonlinear and non-local random medium is investigated using the paradigms of the physics of complexity. Cluster formation is interpreted as a…
In the context of Frenkel exciton dynamics in aggregated molecules the polaron transformation technique facilitates a treatment where diagonal elements attributed to electronic excited-state populations are decoupled from fluctuations…
Metallic nanoparticles embedded in dielectrics permit enhanced capture of light at specific wavelengths through excitation of plasmons, i.e. the quanta of coherent and collective oscillations of large concentrations of nearly free…
Catalyzing capping layers on top of metal hydrides are often employed to enhance the hydrogenation kinetics of metal-hydride based systems such as hydrogen sensors. Here, we experimentally study the hydrogenation kinetics of capping layers…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…