Graph2Mat: universal graph to matrix conversion for electron density prediction
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
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
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
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