Georg Kresse's Landmark Paper Among the Top 10 Most-Cited of All Time

The paper, titled "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set", co-authored with Jürgen Furthmüller and published in 1996, ranks 8th on the Web of Science Core Collection list of most-cited research articles. This influential work laid the foundation for highly efficient computational methods in density functional theory (DFT), and it continues to be a cornerstone for researchers working in the field of materials science, physics, and chemistry.

The Nature ranking, refreshed in March 2025, highlights the enduring impact of key theoretical and computational advancements. Kresse and Furthmüller’s work, in particular, played a pivotal role in enabling  the widespread use of ab initio total-energy calculations, which are now fundamental to the predictive design of materials and electronic structure research.

This recognition not only celebrates the scientific legacy of Georg Kresse’s contributions - which include another three papers in the top 100 - but also underscores the global influence of research conducted here at the University of Vienna's Computational Materials Physics group.

You can read more about the ranking and broader citation trends in the full Nature article.