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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 adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
The Smoothed Particle Hydrodynamics (SPH) is a particle-based, Lagrangian method for fluid-flow simulations. In this work, fundamental concepts of this method are first briefly recalled. Then, the ability to accurately model granular…
We present a new hybrid Smoothed Particle Hydrodynamics (SPH)/N-body method for modelling the collisional stellar dynamics of young clusters in a live gas background. By deriving the equations of motion from Lagrangian mechanics we obtain a…
Engineering simulations are usually based on complex, grid-based, or mesh-free methods for solving partial differential equations. The results of these methods cover large fields of physical quantities at very many discrete spatial…
Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by…
The study of uncertainty propagation is of fundamental importance in plasma physics simulations. To this end, in the present work we propose a novel stochastic Galerkin (sG) particle {method} for collisional kinetic models of plasmas under…
Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here we investigate an alternative method based on a…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…
Modulating the number of particles in a region is key to accurately capturing the nuances in compressible flows with Smoothed Particle Hydrodynamics (SPH). This paper presents a volume-based adaptive refinement and derefinement procedure,…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
In the previous work, Zhang et al. proposed a multi-resolution smoothed particle hydrodynamics (SPH) method for fluid-structure interactions (FSI) with achieving an optimized computational efficiency meanwhile maintaining good numerical…
We discuss the application of Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is…
Computational fluid dynamics is a crucial tool to theoretically explore the cosmos. In the last decade, we have seen a substantial methodological diversification with a number of cross-fertilizations between originally different methods.…
The lack of a procedure to determine equilibrium thermodynamic properties of a small system interacting with a bath is frequently seen as a weakness of conventional statistical mechanics. A typical example for such a small system is a…
An Eulerian TVD code and a Lagrangian SPH code are used to simulate the off-axis collision of equal-mass main sequence stars in order to address the question of whether stellar mergers can produce a remnant star where the interior has been…