Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems

Aude Simon (1) , Mathias Rapacioli (1) , Eric Michoulier (2) , Linjie Zheng (1) , Kseniia Korchagina (1) , Jérôme Cuny (1)

1 MAD - Modélisation, Agrégats, Dynamique (LCPQ)
2 Théorie (LCAR)

Domaines: Chimie théorique et/ou physique; Physique Quantique [quant-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Chimie-Physique [physics.chem-ph]

Aude Simon, Mathias Rapacioli, Eric Michoulier, Linjie Zheng, Kseniia Korchagina, et al.. Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems. Molecular Simulation, 2019, 45 (4-5), pp.249-268. ⟨10.1080/08927022.2018.1554903⟩. ⟨hal-01965494⟩