Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Laura Ratcliff (1) , A Degomme (2) , A Flores-Livas , Stefan Goedecker (3) , Luigi Genovese (2)

1 Department of Materials
2 LSIM - Laboratory of Atomistic Simulation
3 Unibas - Université de Bâle = University of Basel = Basel Universität

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Laura Ratcliff, A Degomme, A Flores-Livas, Stefan Goedecker, Luigi Genovese. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. Journal of Physics: Condensed Matter, 2018, 30 (9), pp.095901. ⟨10.1088/1361-648X/aaa8c9⟩. ⟨hal-02141904⟩