Computational Materials Science

Résumé

Computational Materials Science is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editor-in-chief is Susan Sinnott. The journal covers computational modeling and practical research for advanced materials and their applications. Abstracting and indexing The journal is abstracted and indexed by: According to the Journal Citation Reports, the journal has a 2020 impact factor of 3.3.

Source officielle

https://en.wikipedia.org/wiki/Computational_Materials_Science

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AiiDA: automated interactive infrastructure and database for computational science

Andrea Cepellotti, Boris Kozinsky, Nicola Marzari, Giovanni Pizzi, Riccardo Sabatini

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA's design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA's design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows. (C) 2015 Elsevier B.V. All rights reserved.

Elsevier Science Bv2016

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Gaussian Process Regression for Materials and Molecules

Michele Ceriotti, David Mark Wilkins

We provide an introduction to Gaussian process regression (GPR) machinelearning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of interatomic potentials, or force fields, in the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come.

AMER CHEMICAL SOC2021

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