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