DFT verification study on the cover of Nature Physics Review

This was published on January 12, 2024

The January 2024 issue of the journal dedicates the front page to the article "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows", already published online in November 2023. The study is the most comprehensive verification effort so far on solid-state DFT codes, and involves 9 MARVEL researchers, including Giovanni Pizzi who is the corresponding author.

by Nicola Nosengo, EPFL, NCCR MARVEL

Last November we wrote about  an article that had just been published in Nature Reviews Physics, where a large group of scientists carried out the most comprehensive verification effort so far on solid-state DFT codes, providing their colleagues with the tools and a set of guidelines for assessing and improving existing and future codes.

The article is now in the print edition of the January 2024 issue of the journal, and is featured on the very cover. 

The cover shows an artistic representation of the equations of state of the periodic table elements, calculated using two all-electron codes in each of the 10 crystal structure configurations shown on the table.

The study was led by Giovanni Pizzi, leader of the Materials Software and Data Group at the Paul Scherrer Institute PSI in Villigen, and involves eight other MARVEL researchers: Marnik Bercx, Kristjan Eimre, Sebastiaan Huber, Matthias Krack, Nicola Marzari, Aliaksandr Yakutovich, Jusong Yu, Austin Zadoks.

You can read our Scientific Highlight on the study here.

The full Nature Review Physics January 2024 issue is here.

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