Publications de Gian-Marco Rignanese

Shared metadata for data-centric materials science

Tristan Bereau, Gian-Marco Rignanese, Giovanni Pizzi, Ronald Earle Miller, Matthias Scheffler, Carsten Baldauf

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data prin ...

Nature Portfolio2023

Common workflows for computing material properties using different quantum engines

Sebastiaan Philippe Huber, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Conrad Johnston, Austin Jacob Zadoks, Samuel Poncé, Kristjan Eimre, Marnik Bercx, Christopher John Sewell

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 ...

2021

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Andrius Merkys, Matthias Scheffler, Martin Uhrin, Snehal Pramod Kumbhar, Boris Kozinsky, Christoph Leopold Talirz, Casper Welzel Andersen

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

NATURE PORTFOLIO2021

Photorealistic modelling of metals from first principles

Nicola Marzari, Gian-Marco Rignanese, Gianluca Prandini

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

Springer2019

Reproducibility in density functional theory calculations of solids

François Gygi, Nicola Marzari, Gian-Marco Rignanese, Lorenzo Paulatto, Ivano Eligio Castelli, Matthias Scheffler

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...

American Association for the Advancement of Science2016