Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Most materials phenomena are manifestations of processes that are operative over a vast
range of length and time scales. A complete understanding of the behaviour of materials …

We present new scalable algorithms and a new implementation of our kernel-independent
fast multipole method (Ying et al. ACM/IEEE SC'03), in which we employ both distributed …

A scalable parallel algorithm has been designed to study long-time dynamics of many-atom
systems based on the nudged elastic band method, which performs mutually constrained …

The dynamics of oxidation of aluminum nanoclusters (20 nm diameter) is investigated using
a parallel molecular dynamics approach based on variable charge interatomic interactions …

To enable large-scale atomistic simulations of material processes involving chemical
reactions, we have designed linear-scaling molecular dynamics (MD) algorithms based on …

Taking correctly into account long ranged interactions in molecular simulations of molecular
models based on classical atomistic representations are essential to obtain reliable results …

Eight 100-ns molecular dynamics simulations of a β-heptapeptide in methanol at 340 K
(within cubic periodic computational boxes of about 6-nm edge) are reported and compared …

This work presents the first extensive study of single-node performance optimization, tuning,
and analysis of the fast multipole method (FMM) on modern multi-core systems. We consider …

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed
to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are …