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

A comprehensive study on A2PdH2: from ambient to high pressure

Zahra Alizadeh, Yue-Wen Fang, Ion Errea and M. R. Mohammadizadeh
Journal of Materials Chemistry C, DOI: 10.1039/d5tc02828k (2025)

The maximum Tc of conventional superconductors at ambient pressure

Kun Gao, Tiago F. T. Cerqueira, Antonio Sanna, Yue-Wen Fang, Đorđe Dangić, Ion Errea, Hai-Chen Wang, Silvana Botti and Miguel A. L. Marques
Nature Communications 16, 8253 (2025)