Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

The growing interest in the complexity of biological interactions is continuously driving the
need to increase system size in biophysical simulations, requiring not only powerful and …

The Tersoff potential is one of the empirical many-body potentials that has been widely used
in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential …

Recent experiments with undersaturated aqueous glycine solutions have repeatedly
exhibited the presence of giant liquid-like clusters or nanodroplets around 100 nm in …

Highly-optimized parallel molecular dynamics programs have allowed researchers to
achieve ground-breaking results in biological and materials sciences. This type of …

Coulomb interaction, following an inverse-square force-law, quantifies the amount of force
between two stationary and electrically charged particles. The long-range nature of …

Due to computational cost, simulation software is confronted with the need to always use
optimal building blocks—data structures, solver algorithms, parallelization schemes, and so …

In this paper, a new approach to vectorization of algorithms of computational fluid dynamics
to simulate the dynamics of astrophysical objects is presented. A co-design of a …

Recent progress in nanoparticle construction can be seen as a breakthrough in increasing
heat transfer methods. The small size of particles and low volume fraction of particles leads …

Molecular dynamics simulations, an indispensable research tool in computational chemistry
and materials science, consume a significant portion of the supercomputing cycles around …