CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations - Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro; Rybkin, Vladimir V.; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z.; Schütt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; et al. (The Journal of chemical physics, 2020)
Keywords: Algorithms; Computer simulation; Density functional theory; Electronic structure; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Mathematical analysis; Molecular dynamics; Molecular structure; Plane waves; Simulation; Software; Software packages