Biomolecular Simulation: a Perspective from High Performance Computing

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The hardware complexity of modern machines makes the design of adequate programming models crucial for jointly ensuring performance, portability, and productivity in high-performance computing (HPC). Sequential task-based programming models paired with adv ...

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

Recent advances in computational neuroscience have demonstrated the usefulness and importance of stochastic, spatial reaction-diffusion simulations. However, ever increasing model complexity renders traditional serial solvers, as well as naive parallel imp ...

Metal plasticity is an inherently multiscale phenomenon due to the complex long-range field of atomistic dislocations that are the primary mechanism for plastic deformation in metals. Atomistic/Continuum (A/C) coupling methods are computationally efficient ...

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

The landscape of computing is changing, thanks to the advent of modern networking equipment that allows machines to exchange information in as little as one microsecond. Such advancement has enabled microsecond-scale distributed computing, where entire dis ...

DNA mechanics plays a crucial role in many biological processes, including nucleosome positioning and protein-DNA interactions. It is believed that nature employs epigenetic modifications in DNA to further regulate gene expression. Moreover, double-strande ...

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

Biomolecular Simulation: a Perspective from High Performance Computing

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Decentralized in-order execution of a sequential task-based code for shared-memory architectures

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

STEPS 4.0: Fast and memory-efficient molecular simulations of neurons at the nanoscale

Lattice Green's function method for Atomistic/Continuum coupling

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Microscopic picture of paraelectric perovskites from structural prototypes

Reliable Microsecond-Scale Distributed Computing

cgNA+: A sequence-dependent coarse-grain model of double-stranded nucleic acids

Temperature Dependent Properties of the Aqueous Electron

Roadmap on Machine learning in electronic structure

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials