Related papers: Rethinking Electrostatic Solvers in Particle Simul…
We present an explicit temporal discretization of particle-in-cell schemes for the Vlasov equation that results in exact energy conservation when combined with an appropriate spatial discretization. The scheme is inspired by a simple,…
We propose a novel deterministic particle method to numerically approximate the Landau equation for plasmas. Based on a new variational formulation in terms of gradient flows of the Landau equation, we regularize the collision operator to…
We present a hybrid quantum-classical electrostatic Particle-in-Cell (PIC) method, where the electrostatic field Poisson solver is implemented on a quantum computer simulator using a hybrid classical-quantum Neural Network (HNN) using…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Modeling of kinetic plasmas using electromagnetic particle in cell methods (EM-PIC) is a problem that is well worn, in that methods developed have been used extensively both understanding physics and exploiting them for device design.…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…
We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We firstly show how to implement constant-potential, Dirichlet, boundary…
The behavior of polymers in combined flow and electric fields underlies many manufacturing processes but remains poorly understood. To address this, we model charged polymers across scales. We extend the original Rouse model for a…
We derive a mixed-dimensional 3D-1D formulation of the electrostatic equation in two domains with different dielectric constants to compute, with an affordable computational cost, the electric field and potential in the relevant case of…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We design and develop a new Particle-in-Cell (PIC) method for plasma simulations using Deep-Learning (DL) to calculate the electric field from the electron phase space. We train a Multilayer Perceptron (MLP) and a Convolutional Neural…
We study numerical methods for porous media equation (PME). There are two important characteristics: the finite speed propagation of the free boundary and the potential waiting time, which make the problem not easy to handle. Based on…
Particle discretizations of partial differential equations are advantageous for high-dimensional kinetic models in phase space due to their better scalability than continuum approaches with respect to dimension. Complex processes…
We describe in detail the method for Particle-in cell/Monte-Carlo simulation of electron cyclotron resonance (ECR) discharges. In the simulation, electric and magnetic fields are obtained by solving Maxwell equations, and electrons and ions…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
In three-dimensional electromagnetic configurations that result from unstable resistive tearing modes particles can efficiently be accelerated to relativistic energies. To prove this resistive magnetohydrodynamic simulations are used as…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…