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

arXiv:2406.11494 · cond-mat.mtrl-sci, cond-mat.mes-hall · Submitted 2024-06-17 · Read on arXiv

cond-mat.mtrl-sci, cond-mat.mes-hall

Submitted: 2024-06-17

Updated: 2024-06-17

Terminology

• Ab Initio — 4× in this paper · explained in 1 episode
• Core — 3× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 3× in this paper · explained in 2 episodes
• Accuracy — 1× in this paper · explained in 1 episode
• Benchmark — 1× in this paper · explained in 2 episodes
• Calibration — 1× in this paper · explained in 7 episodes

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