Multiscale biomolecular simulations in the exascale era

Publications associées (29)

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Predicting polymorphism in molecular crystals using orientational entropy

Pablo Miguel Piaggi, Michele Parrinello

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...

National Academy of Sciences2018

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Venkat Kapil

With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...

IOP PUBLISHING LTD2018

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Francesco Nattino

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant industrial processes such as the water-gas shift reaction and steam reforming. Although many theoretical studies have been performed, quantitative agreement between ...

AMER INST PHYSICS2018

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Sara Bonella, Guillaume André Jean Fraux

Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...

Amer Inst Physics2017

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)

Oliviero Andreussi

Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...

American Institute of Physics2016

Leveraging a Cluster-Booster Architecture for Brain-Scale Simulations

James Gonzalo King, Felix Schürmann, Michael Lee Hines, Pramod Shivaji Kumbhar, Aleksandr Ovcharenko

The European Dynamical Exascale Entry Platform (DEEP) is an example of a new type of heterogeneous supercomputing architecture that include both a standard multicore-based "Cluster" used to run less scalable parts of an application, and an Intel MIC-based ...

Springer Int Publishing Ag2016

A portable platform for accelerated PIC codes and its application to GPUs using OpenACC

Laurent Villard, Stephan Brunner, Emmanuel Lanti, Trach-Minh Tran, Claudio Gheller

We present a portable platform, called PIC_ENGINE, for accelerating Particle-In-Cell (PIC) codes on heterogeneous many-core architectures such as Graphic Processing Units (GPUs). The aim of this development is efficient simulations on future exascale syste ...

Elsevier Science Bv2016

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...

2015

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