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Materials Theory Group

 

GIPAWGIPAW

GIPAW (Gauge Including Projector Augmented Waves) is a DFT based method to calculate magnetic resonance properties, exploiting the full translational symmetry of crystals. The use of pseudopotentials and plane waves provides an excellent balance of speed and accuracy.

Latest news

Prof. Chris Pickard - Plenary speaker at AI for Materials Discovery Symposium in Nanyang Technological University in Singapore

11 February 2026

During his visit to Nanyang Technological University (NTU) in Singapore, Prof. Chris Pickard played a leading role in a symposium on AI for materials discovery ( https://www.ntu.edu.sg/mse/news-events/events/detail/2026/01/...

Welcome to Will Galloway and Dr. JiuYang Shi !

25 November 2025

Will Galloway has joined the MTG as a new PhD student in October. Dr. JiuYang Shi will collaborate with MTG, he is a postdoc in Prof. Angelos Michaelides group.

AIRAPT Conference in Matsuyama (Japan)

28 September 2025

Dr. Ryuhei Sato (Assistant Professor at Tokyo University) and Dr. Maélie Caussé attended the 2025 AIRAPT Conference.

Dr. Ruyhei Sato and Kim Kamsma visiting MTG. And Welcome to Stefano Racioppi !

1 September 2025

Dr. Ruyhei Sato from Tokyo University and Tim Kamsam (PhD student in Utrecht University in Theoretical Physics and Mathematics) visited Material Theory Group this summer for few months ! Picture of the MTG (from left to...

Chris Pickard on the American Scientist podcast

24 July 2025

MTG group leader Chris Pickard was featured on the American Scientist podcast this month. Access the podcast using this link to hear Chris discuss a range of topics, from future research directions of the group, to pondering...

CS2PA Workshop in Poitiers (France)

20 June 2025

The first edition CS2PA workshop, a series of hands-on tutorials on Crystal Structure Prediction & Machine-learned potentials was held in Poitiers University (France), (see program of CS2PA ) MTG leader Chris Pickard and...

Congratulations Pascal Salzbrenner !

10 June 2025

Dr. Pascal Salzbrenner completed his PhD on High-throughput Ab Initio Phase Diagram Prediction in 2025.