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We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
High-field superconducting REBCO magnets contain several coils with many turns. For these magnets, electro-thermal quench is an issue that magnet designers need to take into account. Thus, there is a need for a fast and accurate software to…
Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nano-materials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet we are still lacking a…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
The dynamics of light-matter interactions in the realm of strong-field ionization has been a focal point and has attracted widespread interest. We present the eTraj.jl program package, designed to implement established…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Electromagnetic forming and perforations (EMFP) are complex and innovative high strain rate processes that involve electromagnetic-mechanical interactions for simultaneous metal forming and perforations. Instead of spending costly resources…
A computational fluid dynamics methodology for the simulation of electromagnetic interactions in compressible reacting flows has been formulated. The developed code, named EMI, is based on the SENGA Direct Numerical Simulation (DNS)…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
FeFETs hold strong potential for advancing memory and logic technologies, but their inherent randomness arising from both operational cycling and fabrication variability poses significant challenges for accurate and reliable modeling.…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…
We present a data-driven reduced-order modeling of the space-charge dynamics for electromagnetic particle-in-cell (EMPIC) plasma simulations based on dynamic mode decomposition (DMD). The dynamics of the charged particles in kinetic plasma…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
Astrophysical fluid flow studies often encompass a wide range of physical processes to account for the complexity of the system under consideration. In addition to gravity, a proper treatment of thermodynamic processes via continuum…