Linear scaling DFT calculations for large tungsten systems using an optimized local basis

Stephan Mohr (1) , Marc Eixarch , Maximilian Amsler , Mervi Mantsinen (2) , Luigi Genovese (1)

1 LSIM - Laboratory of Atomistic Simulation
2 BSC-CNS - Barcelona Supercomputing Center - Centro Nacional de Supercomputacion

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

Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi Mantsinen, Luigi Genovese. Linear scaling DFT calculations for large tungsten systems using an optimized local basis. Nuclear Materials and Energy, 2018, 15, pp.64-70. ⟨10.1016/j.nme.2018.01.002⟩. ⟨hal-02139051⟩