ArticleJournal of chemical theory and computation2024
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Fundamentals, Measurement and Regulation of the Conductance of Single Molecule Junctions.Angewandte Chemie (International ed. in English) · 2026Review
- From Strong Fluoride Binding to Reversible Electrodesorption: S, N-Regulated La-MOF-Derived Carbon Electrodes for Capacitive Deionization Defluoridation.Materials (Basel, Switzerland) · 2026Article
- Real-time electrical monitoring of enzymatic catalytic dynamics at the single-molecule level.Nature communications · 2026Article
- The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction.Journal of molecular modeling · 2024Article
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3 authors.
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Abstract
Density functional theory (DFT) combined with non-equilibrium Green's 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 waves 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-H
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