Publications de Conrad Johnston

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Nicola Marzari, Sokseiha Muy, Conrad Johnston

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...

IOP Publishing Ltd2023

Common workflows for computing material properties using different quantum engines

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Samuel Poncé, Aliaksandr Yakutovich, Sebastiaan Philippe Huber

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

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

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

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 ...

2020

Barium and related stars, and their white-dwarf companions

Pierre North, Conrad Johnston, Shreeya Sushil Shetye

Barium (Ba) dwarfs and CH subgiants are the less evolved analogues of Ba and CH giants. They are F- to G-type main-sequence stars polluted with heavy elements by their binary companions when the companion was on the asymptotic giant branch (AGB). This comp ...

EDP SCIENCES S A2019