Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions (2024)
Attributed to:
Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)
funded by
EPSRC
Abstract
No abstract provided
Bibliographic Information
Digital Object Identifier: http://dx.doi.org/10.48550/arxiv.2406.11494
Publication URI: https://arxiv.org/abs/2406.11494
Type: Other