Hewlett Packard Enterprise (HPE) Switzerland
Industry / private company
Location:
Basel,
Switzerland (CH)
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms (2022)
Schade R, Kenter T, Elgabarty H, Lass M, Schuett O, Lazzaro A, Pabst H, et al.
Journal article
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations (2020)
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, et al.
Journal article, Review article