We develop novel computational methods to understand the properties of solids from their basic ingredients. We apply them to unveil the mysteries hidden in materials and to predict new exciting compounds.

Research

We use first-principles quantum mechanical methods to understand and predict the properties of materials.

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Latest publications

Emergent Chirality and Enantiomeric Selectivity in Layered NbOX2 Crystals

Martin Gutierrez-Amigo, Claudia Felser, Ion Errea and Maia G. Vergniory
Physical Review Letters 136, 166605 (2026)

Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics

Hao Gao, Yue-Wen Fang and Ion Errea
Physical Review B 113, 134113 (2026)

Search for thermodynamically stable ambient-pressure superconducting hydrides in the GNoME database

Antonio Sanna, Tiago F. T. Cerqueira, Ekin Dogus Cubuk, Ion Errea and Yue-Wen Fang
Communications Physics 9, 94 (2026)