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The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the…
Based on the particle-in-cell (PIC) plasma simulation method, the speed-limited PIC (SLPIC) method delivers faster kinetic plasma simulation in cases where the particle distributions evolve slowly compared with the maximum stable PIC…
Atomistic simulations provide valuable insights into the physical processes governing material behavior. However, their applicability is fundamentally constrained by the limited time scales accessible to brute-force simulations. This…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. Applying methods of transition path sampling to harvest…
In this paper, we perform molecular dynamics (MD) simulations to study the random packing of spheres with different particle size distributions. In particular, we deal with non-Gaussian distributions by means of the L\'evy distributions.…
In this paper, we rigorously analyze the energy, momentum and magnetic moment behaviours of two splitting methods for solving charged-particle dynamics. The near-conservations of these invariants are given for the system under constant…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
We introduce an extension of the particle-in-cell (PIC) method that captures the Landau collisional effects in the Vlasov-Maxwell-Landau equations. The method arises from a regularisation of the variational formulation of the Landau…
Particle-mesh methods, such as the particle-in-cell (PIC) method, cannot retain exact pairwise interaction at sub-cell scales. For dense nonneutral relativistic electron bunches, this makes it difficult to accurately capture the…
Accurate estimates of long-term risk probabilities and their gradients are critical for many stochastic safe control methods. However, computing such risk probabilities in real-time and in unseen or changing environments is challenging.…
Extended solids are frequently simulated as finite systems with periodic boundary conditions, which due to the long-range nature of the Coulomb interaction may lead to slowly decaying finite- size errors. In the case of Quantum-Monte-Carlo…
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between…
Quantum simulation offers a promising framework for quantum field theory calculations. Obtaining reliable results, however, requires careful characterization of systematic uncertainties. One important source is the boson truncation error,…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…
A new method that solves concurrently the multi-fluid and Maxwell's equations has been developed for plasma simulations. By calculating the stress tensor in the multi-fluid momentum equation by means of computational particles moving in a…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…