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

From superconductivity to nonsuperconductivity in LiPdH: A first principles approach

Zahra Alizadeh, Yue-Wen Fang, Ion Errea and M. R. Mohammadizadeh
Physical Review B 112, 104308 (2025)

Effect of quantum anharmonicity on the superconductivity of I-43m CH4-H3S at high pressures: A first-principles study

Pugeng Hou, Francesco Belli, Tiange Bi, Eva Zurek and Ion Errea
Physical Review B 111, 144509 (2025)

Lattice thermal conductivity in the anharmonic overdamped regime

Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco, Ivana Savić and Ion Errea
Physical Review B 111, 104314 (2025)