Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions

Published in Journal of Chemical Theory and Computation, 2024

Recommended citation: Ahart, C. S., Chulkov, S. K. & Cucinotta, C. S. Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. J. Chem. Theory Comput. 2024.