25 citations · 30 across the 4 of their papers we have counts for
5 papers
Local Response Theory of Electrified Interfaces from Screened Effective Charges
Nicolas G. Hörmann, Nicolas Bergmann, Karsten Reuter
First-principles, electronic-structure simulations provide direct access to ground-state, global system properties. In the context of computational electrochemistry these are, e.g.…
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
Nicolas Bergmann, Nicéphore Bonnet, Nicola Marzari +2
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the firs…
Ab-Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions
Nicolas Bergmann, Nicolas G Hörmann, Karsten Reuter
Experimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of thermodynamic equilibrium quantities of the electrified solid-liq…
Green's functions perspective on nonequilibrium thermodynamics of open quantum systems strongly coupled to baths
Nicolas Bergmann, Michael Galperin
We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodyn…
Electron Transfer Methods in Open Systems
Nicolas Bergmann, Michael Galperin
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electr…