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CP2K[2] is a freely available atomistic and molecular simulation code, able to study of a wide range of molecular and bulk materials with methods including classical potentials, density functional theory (DFT) and Hartree-Fock methods. It contains an implementation of the Quickstep linear scaling algorithm for DFT, and interested readers are referred to the paper of VandeVondele et al[3] or the prior dCSE report[1] for further details of the algorithm and its parallel implementation in CP2K.

Iain Bethune