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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