MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results

L. Riha, A. Böhm, O. Vysocky, F. Vaverka, E. Boella, D. Gregori, M. Paladino, P. Delugas, O. Baseggio, S. Baroni, F. Andreucci, K. Haghighi Mood, A. Herten, G. Michalicek, D. Wortmann,S. Blügel, P. Ordejon, F. N. Pedron, R. Grima Torres, F. Affinito, M. Ippolito, P. Giannozzi, L. Genovese, F. Ferrari Ruffino, I. Carnimeo, M. Sergent, E. Raffin, I. Girotto, A. Garcia, J. J. Javoršek, B. Krašovec, A.Prah, S. Strban, A. Degomme, C. Malica, L. Bastonero, N. Marzari, N. Spallanzani, D. Varsano, A. Ferretti, and E. Molinari

CF Companion '25: 22nd ACM International Conference on Computing Frontiers Proceedings (2025) DOI:10.1145/3706594.3727577

Artificial intelligence for advanced functional materials: Exploring current and future directions

C. Malica, K. Novoselov, A. S Barnard, S. V. Kalinin, S. R. Spurgeon, K. Reuter, M. Alducin, V. L. Deringer, G. Csanyi, N. Marzari, S. Huang, G. Cuniberti, Q. Deng, P. Ordejón, I. Cole, K. Choudhary, K. Hippalgaonkar, R. Zhu, O. A. von Lilienfeld, M. Hibat-Allah, J. Carrasquilla Alvarez, G. Cisotto, A. Zancanaro, W. Wenzel, A. C. Ferrari, A. Ustyuzhanin, and S. Roche

Journal of Physics: Materials (2025) DOI:10.1088/2515-7639/adc29d

Effects of colored disorder on the heat conductivity of SiGe alloys from first principles

A. Fiorentino, P. Pegolo, S. Baroni, and D. Donadio

Phys. Rev. B (2025) DOI:10.1103/PhysRevB.111.134205

Understanding the Irreversible Lithium Loss in Silicon Anodes Using Multi-edge X-ray Scattering Analysis

M. A. Hernandez Bertran, D. Zapata Dominguez, C. L. Berhaut, S. Tardi, A. Longo, C. J. Sahle, C. Cavallari, E. de Clermont Gallerande, I. Marri, N. Herlin-Boime, E. Molinari, S. Pouget, D. Prezzi, and S. Lyonnard

Chemistry of Materials(2025) DOI:10.1021/acs.chemmater.4c03366

First-principles Hubbard parameters with automated and reproducible workflows

L. Bastonero, C. Malica, E. Macke, M. Bercx, S. P. Huber, I. Timrov, and N. Marzari

npj Computational Materials (2025) DOI:10.1038/s41524-025-01685-4

High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study

X. Gong and A. Dal Corso

J. Chem. Phys. 162, 124709 (2025) DOI:162/12/124709/3340505/High-pressure-and-high-temperature

Graph2Mat: universal graph to matrix conversion for electron density prediction

P. Febrer, P. B. Jørgensen, M. Pruneda, A. Garcia, and A. Bhowmik

Mach. Learn.: Sci. Technol. 6 025013 (2025) DOI:10.1088/2632-2153/adc871

Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

F. Pabst and S. Baroni

Phys. Rev. E 111, L023401 (2025) DOI:10.1103/PhysRevE.111.L023401

Transport coefficients from equilibrium molecular dynamics

P. Pegolo, F. Grasselli and S. Baroni

J. Chem. Phys. 162, 064111 (2025) DOI:10.1063/5.0249677

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

X. Gong and A. Dal Corso

Computer Physics Communications 308, 109439 (2025) DOI:10.1016/j.cpc.2024.109439