Related papers: A parallel algorithm for implicit depletant simula…
The relevance of anisotropic interactions in colloidal systems has recently emerged in the context of the rational design of new soft materials. Patchy colloids of different shapes, patterns and functionalities are considered the new…
A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…
This paper is about partitioning in parallel and distributed simulation. That means decomposing the simulation model into a numberof components and to properly allocate them on the execution units. An adaptive solution based on…
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implementations using a double loop over particle pairs have…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
Open quantum many-body systems with controllable dissipation can exhibit novel features in their dynamics and steady states. A paradigmatic example is the dissipative transverse field Ising model. It has been shown recently that the steady…
We design and implement a parallel algebraic multigrid method for isotropic graph Laplacian problems on multicore Graphical Processing Units (GPUs). The proposed AMG method is based on the aggregation framework. The setup phase of the…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
We tackle the problem of graph partitioning for image segmentation using correlation clustering (CC), which we treat as an integer linear program (ILP). We reformulate optimization in the ILP so as to admit efficient optimization via…
The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…
Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
In the first part of a series of two papers, we present in considerable detail a collision-driven molecular dynamics algorithm for a system of nonspherical particles, within a parallelepiped simulation domain, under both periodic or…
Over the last couple of decades, quantum simulators have been probing quantum many-body physics with unprecedented levels of control. So far, the main focus has been on the access to novel observables and dynamical conditions related to…
The present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
This study presents an innovative direct numerical simulation approach for complex particle systems with irregular shapes and large numbers. Using partially saturated methods, it accurately models arbitrary shapes, albeit at considerable…
We investigate the effectiveness of different dynamical decoupling protocols for storage of a single qubit in the presence of a purely dephasing bosonic bath, with emphasis on comparing quantum coherence preservation under uniform vs.…
We experiment with a massively parallel implementation of an algorithm for simulating the dynamics of metastable decay in kinetic Ising models. The parallel scheme is directly applicable to a wide range of stochastic cellular automata where…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…