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We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…
We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three models of increasing chemical complexity and mathematical…
Excellent computer simulations are done for a purpose. The most valid purposes are to explore uncharted territory, to resolve a well-posed scientific or technical question, or to make a design choice. Stand-alone modeling can serve the…
We study a 1D geometry of a plasma confined between two conducting floating walls with applications to laboratory plasmas. These plasmas are characterized by a quasi-neutral bulk that is joined to the wall by a thin boundary layer called…
Plasma dynamics is a multi-scale problem that involves many spatial and temporal scales. Turbulence connects the disparate scales in this system through a cascade that is established by nonlinear interactions. Most astrophysical plasma…
Results of numerical simulation constructed before strict mathematical model of an establishment of thermodynamic equilibrium in originally nonequilibrium cosmological ultrarelativistic plasma for the Universe with any acceleration in the…
The physics of high-energy collider experiments asks for delicate comparisons between theoretical predictions and experimental data. Signals and potential backgrounds for new physics have to be predicted at sufficient accuracy. The accuracy…
Particle dynamics are investigated in plasma turbulence, using self-consistent kinetic simulations, in two dimensions. In steady state, the trajectories of single protons and proton-pairs are studied, at different values of plasma "beta"…
A hybrid PIC-fluid model is proposed for three dimensional numerical simulation of laser-plasma interaction. Ions are treated kinetically, electrons as a ten-moment fluid, capturing ion-scale dynamics, pressure anisotropy, and…
Plasma turbulence is ubiquitous in space and astrophysical plasmas, playing an important role in plasma energization, but the physical mechanisms leading to dissipation of the turbulent energy remain to be definitively identified. Kinetic…
We review recent PIC simulation results which show that double-sided irradiaton of a thin overdense plasma slab by ultra-intense laser pulses from both sides can lead to sustained comoving acceleration of surface electrons to energies much…
Multi-physics simulations play a crucial role in understanding complex systems. However, their computational demands are often prohibitive due to high dimensionality and complex interactions, such that actual calculations often rely on…
High-fidelity scientific simulations are now producing unprecedented amounts of data, creating a storage and analysis bottleneck. A single simulation can generate tremendous data volumes, often forcing researchers to discard valuable…
Particle-in-cell (PIC) simulations with Monte-Carlo collisions are used in plasma science to explore a variety of kinetic effects. One major problem is the long run-time of such simulations. Even on modern computer systems, PIC codes take a…
For simulating laser-plasma interactions, we developed a parallel, multi-dimensional, fully relativistically particle-in-cell (PIC) code, named YUNIC. The core algorithm is introduced, including field solver, particle pusher, field…
High power lasers are used for a variety of manufacturing processes on time and length scales that cover many orders of magnitude and on different materials. The variety of processes achievable through laser-material interaction results…
We demonstrate in this research the quasi-monoenergetic electron and proton acceleration through three dimensional particle-in-cell simulations of short petawatt circular polarized laser pulse interactions with near critical density…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
Particles are accelerated to very high, non-thermal energies in space, solar, and astrophysical plasma environments. In cosmic ray physics, the "Hillas limit" is often used as a rough estimate (or the necessary condition) of the maximum…
We discuss the fundamentals of the implicit moment method for Particle In Cell (PIC) simulation as presently implemented in the CELESTE3D code. We present the method in its fully electromagnetic and fully kinetic version. The application of…