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.

Know more about Research

Latest publications

Chemical Bonding Induces One-Dimensional Physics in Bulk Crystal BiIr4Se8

Connor J. Pollak, Grigorii Skorupskii, Martin Gutierrez-Amigo, Ratnadwip Singha, Joseph W. Stiles, Franziska Kamm, Florian Pielnhofer, N. P. Ong, Ion Errea, Maia G. Vergniory and Leslie M. Schoop
Journal of the American Chemical Society https://doi.org/10.1021/jacs.3c13535 (2024)

Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds

Antonio Sanna, Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig and Miguel A. L. Marques
npj Computational Materials 10, 44 (2024)

Distinct switching of chiral transport in the kagome metals KV3Sb5 and CsV3Sb5

Chunyu Guo, Maarten R. van Delft, Martin Gutierrez-Amigo, Dong Chen, Carsten Putzke, Glenn Wagner, Mark H. Fischer, Titus Neupert, Ion Errea, Maia G. Vergniory, Steffen Wiedmann, Claudia Felser and Philip J. W. Moll
npj Quantum Materials 9, 20 (2024)