Sebastiaan Philippe Huber

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Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

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 developmen ...

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Outp

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its u ...

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

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 d ...

We introduce MC3D, a curated computational database of structures filtered from the COD, ICSD and MPDS databases, optimized using density-functional theory with automated workflows and curated input protocols.

Sebastiaan Philippe Huber

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

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

First-principles Hubbard parameters with automated and reproducible workflows

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

A bridge between trust and control: computational workflows meet automated battery cycling

Common workflows for computing material properties using different quantum engines

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

MC3D: the materials cloud computational database of experimentally known stoichiometric inorganics