Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Published in Journal of Chemical Theory and Computation, 2022

Recommended citation: Ahart, C. S., Rosso, K. M. & Blumberger, J. Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. J. Chem. Theory Comput. 18, 4438–4446 (2022).