Related papers: Superscalability of the random batch Ewald method
Gibbs measures, such as Coulomb gases, are popular in modelling systems of interacting particles. Recently, we proposed to use Gibbs measures as randomized numerical integration algorithms with respect to a target measure $\pi$ on $\mathbb…
We present a general approach for the solution of the three-body problem for a general interaction, and apply it to the case of the Coulomb interaction. This approach is exact, simple and fast. It makes use of integral equations derived…
In this paper, we propose a new algorithm based on radial symmetry center method to track colloidal particles close to contact, where the optical images of the particles start to overlap in digital video microscopy. This overlapping effect…
An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces,…
This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We propose an analog quantum simulator that uses ion traps to realize the many-body electron-electron Coulomb interaction of an electron gas. This proposal maps a system that is difficult to solve and control to an experimentally-feasible…
Research on crowd simulation has important and wide range of applications. The main difficulty is how to lead all particles with a same and simple rule, especially when particles are numerous. In this paper, we firstly propose a two…
We outline a rigorous method which can be used to solve the many-body Schroedinger equation for a Coulomb interacting electronic system in an external classical magnetic field as well as a quantized electromagnetic field. Effects of the…
In many real-world scenarios, the underlying random fluctuations are non-Gaussian, particularly in contexts where heavy-tailed data distributions arise. A typical example of such non-Gaussian phenomena calls for L\'evy noise, which…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We investigate two key representative semiclassical approaches for propagating resonant energy transfer between a pair of electronic two-level systems (donor and acceptor) with coupled Maxwell-Liouville equations. On the one hand, when the…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
We present a theoretical approach to study the dynamics of spherical, cylindrical and ellipsoidal charge distributions under their self-Coulomb field and a stochastic force due to collisions and random motions of charged particles. The…
Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…