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

Transport coefficients from equilibrium molecular dynamics

P. Pegolo, F. Grasselli and S. Baroni

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

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

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

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

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

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

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

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