CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations

Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M & Hutter J
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Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … Hutter, J. (2020). CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19), 194103 (47 pp.). https://doi.org/10.1063/5.0007045