Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
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| Format: | Preprint |
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2024
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| _version_ | 1866910537642672128 |
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| author | Ahart, Christian S. Chulkov, Sergey Cucinotta, Clotilde S. |
| author_facet | Ahart, Christian S. Chulkov, Sergey Cucinotta, Clotilde S. |
| contents | Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new interface between the popular mixed Gaussian/plane wave electronic structure package CP2K and the NEGF code SMEAGOL, the most feature-rich implementation of DFT-NEGF available for CP2K to-date. The CP2K+SMEAGOL interface includes the implementation of current induced forces. We verify this implementation for a variety of systems: an infinite 1D Au wire, a parallel-plate capacitor and a Au-H2-Au junction. We find good agreement with SMEAGOL calculations performed with SIESTA for the same systems, and with the example of a solvated Au wire demonstrate for the first time that DFT-NEGF can be used to perform molecular dynamics simulations under bias of large-scale condensed phase systems under realistic operating conditions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2406_11494 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions Ahart, Christian S. Chulkov, Sergey Cucinotta, Clotilde S. Materials Science Mesoscale and Nanoscale Physics Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new interface between the popular mixed Gaussian/plane wave electronic structure package CP2K and the NEGF code SMEAGOL, the most feature-rich implementation of DFT-NEGF available for CP2K to-date. The CP2K+SMEAGOL interface includes the implementation of current induced forces. We verify this implementation for a variety of systems: an infinite 1D Au wire, a parallel-plate capacitor and a Au-H2-Au junction. We find good agreement with SMEAGOL calculations performed with SIESTA for the same systems, and with the example of a solvated Au wire demonstrate for the first time that DFT-NEGF can be used to perform molecular dynamics simulations under bias of large-scale condensed phase systems under realistic operating conditions. |
| title | Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2406.11494 |