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Starting from the single graphics processing unit (GPU) version of the Smoothed Particle Hydrodynamics (SPH) code DualSPHysics, a multi-GPU SPH program is developed for free-surface flows. The approach is based on a spatial decomposition…
We introduce a deterministic discrete-particle simulation approach, the Linearly-Transformed Particle-In-Cell (LTPIC) method, that employs linear deformations of the particles to reduce the noise traditionally associated with particle…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…
The influence of poor solvent quality on fluid demixing of a model mixture of colloids and nonadsorbing polymers is investigated using density functional theory. The colloidal particles are modelled as hard spheres and the polymer coils as…
The motion of active colloids is generally achieved through their anisotropy, as exemplified by Janus colloids. Recently, there was a growing interest in the propulsion of isotropic colloids, which requires some local symmetry breaking.…
Quantum simulation with adiabatic annealing can provide insight into difficult problems that are impossible to study with classical computers. However, it deteriorates when the systems scale up due to the shrinkage of the excitation gap and…
In this paper, we explore how numerical calculations can be accelerated by implementing several numerical methods of fractional-order systems using parallel computing techniques. We investigate the feasibility of parallel computing…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
The slow dynamics for a colloidal suspension of particles interacting with a hard-core repulsion complemented by a short-ranged attraction is discussed within the frame of mode-coupling theory for ideal glass transitions for parameter…
Memory bound applications such as solvers for large sparse systems of equations remain a challenge for GPUs. Fast solvers should be based on numerically efficient algorithms and implemented such that global memory access is minimised. To…
Large-scale simulations of plasmas are essential for advancing our understanding of fusion devices, space, and astrophysical systems. Particle-in-Cell (PIC) codes have demonstrated their success in simulating numerous plasma phenomena on…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
Implicit time integration is key to robustly simulating stiff materials and large deformations, but its performance is often dominated by repeatedly solving large linear systems. Adaptive coarsening can reduce this cost by concentrating…
Quantum mechanical few-body systems in reduced dimensionalities can exhibit many interesting properties such as scale-invariance and universality. Analytical descriptions are often available for integer dimensionality, however, numerical…
Particle tracking in large-scale numerical simulations of turbulent flows presents one of the major bottlenecks in parallel performance and scaling efficiency. Here, we describe a particle tracking algorithm for large-scale parallel…
We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…
We derive the reciprocal cluster mean-field method to study the strongly-interacting bosonic Harper-Hofstadter-Mott model. The system exhibits a rich phase diagram featuring band insulating, striped superfluid, and supersolid phases.…
We introduce the concept of embedding quantum simulators, a paradigm allowing the efficient quantum computation of a class of bipartite and multipartite entanglement monotones. It consists in the suitable encoding of a simulated quantum…