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FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
The Finite Elements with Switch Detection (FESD) is a high-accuracy method for the numerical simulation and solution of optimal control problems subject to discontinuous ODEs. In this article, we extend the FESD method [Nurkanovi\'c et al.,…
The interaction between the electromagnetic field and plasmonic nanostructures leads to both the strong linear response and inherent nonlinear behavior. In this paper, a time-domain hydrodynamic model for describing the motion of electrons…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
We develop Electrochemical Mean-Field Kinetic Equations (EMFKE) to simulate electrochemical cells. We start from a microscopic lattice-gas model with charged particles, and build mean-field kinetic equations following the lines of earlier…
The electrochemical frequency modulation (EFM) technique can consider as a new tool for electrochemical corrosion monitoring. The calculation of corrosion rate with a non-destructive and rapid technique is a necessity to study corrosion…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using…
Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Battery models generally fall into two categories: physics-based models and ECM models. Physics-based Doyle-Fuller-Newman (DFN) models can accurately simulate the battery internal electrochemical processes, but to properly account for…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Detailed studies of the intriguing field-dependent dynamics and transport properties of confined flowing ferrofluids require efficient mesoscopic simulation methods that account for fluctuating ferrohydrodynamics. Here, we propose such a…