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

Simphony: A full tight-binding package for lattice vibrations and topological phonon analysis

Francesc Ballester, J. L. Mañes, Ion Errea and Maia G. Vergniory
Computer Physics Communications 329, 110373 (2026)

First-order phase transition driven by competing charge-order fluctuations in 1T’-TaTe2

S. K. Mahatha, Arunava Kar, J. Corral-Sertal, Josu Diego, A. Korshunov, Chan-young Lim, F. Diekmann, D. Subires, J. Phillips, Timur K. Kim, Daisuke Ishikawa, Giovanni Marini, I. Vobornik, Ion Errea, S. Rohlf, M. Kalläne, V. Bellini, Alfred Q. R. Baron, Adolfo Otero Fumega, Alexey Bosak, Victor Pardo, K. Rossnagel and S. Blanco-Canosa
Physical Review B 114, 065120 (2026)

Directionally Locked Heteroepitaxy with a Structurally Modulated van der Waals Material

Nitish Mathur, Guangming Cheng, Francesc Ballester, Gabrielle Carrel, Vincent M. Plisson, Fang Yuan, Jiangchang Zheng, Caiyun Chen, Scott B. Lee, Ratnadwip Singha, Sudipta Chatterjee, Kenji Watanabe, Takashi Taniguchi, Kenneth S. Burch, Berthold Jäck, Ion Errea, Maia G. Vergniory, Nan Yao, Sanfeng Wu and Leslie M. Schoop
ACS Nano https://doi.org/10.1021/acsnano.6c04146 (2026)