Related papers: Hybrid Simulation between Molecular Dynamics and B…
In this paper we present a new three dimensional (3D) full electromagnetic relativistic hybrid plasma code H-VLPL (hybrid virtual laser plasma laboratory). The full kinetic particle-in-cell (PIC) method is used to simulate low density hot…
Driving simulators have been used in the automotive industry for many years because of their ability to perform tests in a safe, reproducible and controlled immersive virtual environment. The improved performance of the simulator and its…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the…
Realistic numerical simulations, i.e., those that make minimal use of ad hoc modeling, are essential for understanding the complex turbulent dynamics of the interiors and atmospheres of the Sun and other stars and the basic mechanisms of…
AlphaFold has achieved groundbreaking advancements in protein structure prediction, exerting profound influence across biology, medicine, and drug discovery. However, its reliance on multiple sequence alignment (MSA) is inherently…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations,…
We present our recent effort to develop a GPGPU program to calculate 52 channels of the Nambu-Bethe-Salpeter (NBS) wave functions in order to study the baryon interactions, from nucleon-nucleon to $\Xi-\Xi$, from lattice QCD. We adopt CUDA…
We perform two-dimensional (2D) implosion simulations using a Monte Carlo kinetic particle code. The paper is motivated by the importance of non-equilibrium effects in inertial confinement fusion (ICF) capsule implosions. These cannot be…
Simulations by transport codes are indispensable to extract valuable physics information from heavy ion collisions. In order to understand the origins of discrepancies between different widely used transport codes, we compare 15 such codes…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
The Kinetic-Diffusion Monte Carlo (KDMC) method is a powerful tool for simulating neutral particles in fusion reactors. It is a hybrid fluid-kinetic method that is significantly faster than pure kinetic methods at the cost of a small bias…
Optimizing high-performance power electronic equipment, such as power converters, requires multiscale simulations that incorporate the physics of power semiconductor devices and the dynamics of other circuit components, especially in…
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with…
In this work we present a proof of concept of CUDA-capable, resistive, multi-fluid models of relativistic magnetohydrodynamics (RMHD). Resistive and multi-fluid codes for simulating models of RMHD suffer from stiff source terms, so it is…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
I present a brief review of the existing models for particle multiplicity evaluation in heavy ion collisions which are at our disposal in the form of Monte Carlo simulators. Models are classified according to the physical mechanisms with…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
We present a simple and efficient method to simulate three-dimensional, complex-shaped, interacting bodies. The particle shape is represented by Minkowski operators. A time-continuous interaction between these bodies is derived using simple…