Compact atomic descriptors enable accurate predictions via linear models

The authors probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. The authors benchmark the accuracy of this framework in the prediction of formation energies and atomic forces in molecules and solids. They find that such a simple regression framework performs on par with state-of-the-art machine learning methods which are, in most cases, more complex and more computationally demanding.

Electronic-structure methods for materials design

The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous progress in theory, algorithms and hardware, and by adaptation of concepts and tools from computer science.

Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W2N3

Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of quantum computing. Despite intense theoretical and experimental efforts, materials with a reasonably high transition temperature are still rare. Even more rare are those that combine superconductivity with a nontrivial band topology that could potentially give rise to exotic states of matter.

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier.

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the development of tools and techniques to deal with the generation, storage and processing of large amounts of data. In this work we present an in-depth look at the workflow engine powering AiiDA, a widely adopted, highly flexible and database-backed informatics infrastructure with an emphasis on data reproducibility.

Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

The power consumption of supercomputers is a major challenge for system owners, users, and society. It limits the capacity of system installations, it requires large cooling infrastructures, and it is the cause of a large carbon footprint. Reducing power during application execution without changing the application source code or increasing time-to-completion is highly desirable in real-life high-performance computing scenarios.

Proximity effect in a superconductor–topological insulator heterostructure based on first principles

Superconductor–topological insulator (SC-TI) heterostructures were proposed to be a possible platform to realize and control Majorana zero modes. Despite experimental signatures indicating their existence, univocal interpretation of the observed features demands theories including realistic electronic structures.

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and data to manage. Next-generation exascale supercomputers will harden these challenges, such that automated and scalable solutions become crucial.

Materials Cloud, a platform for open computational science

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their provenance graph, (2) modelling services and virtual machines, (3) tools for data analytics, and pre-/post-processing, and (4) educational materials.

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

The Dzyaloshinskii-Moriya interaction (DMI) is an antisymmetric exchange interaction that stabilizes chiral spin textures. It is induced by inversion symmetry breaking in noncentrosymmetric lattices or at interfaces. Recently, interfacial DMI has been found in magnetic layers adjacent to transition metals due to the spin-orbit coupling and at interfaces with graphene due to the Rashba effect. The authors report direct observation of strong DMI induced by chemisorption of oxygen on a ferromagnetic layer at room temperature.