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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
Publication
- J. Dziedzic
- A. Bhandari
- L. Anton
- C. Peng
- J. Womack
- M. Famili
- D. Kramer
- C. Skylaris
- Journal of Physical Chemistry C - Year 2020
We present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...

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Currently involved in academic library services and training of Polish and international users of the Gdańsk Tech Library, and Erasmus+ mobility projects. International cooperation coordinator at the Gdańsk Tech Library (2017-2020) ; since 2020 Erasmus+ program coordinator at Gdańsk Tech Library ; social media librarian: Facebook (2018-2023, September), Twitter (@LibraryPG - 2017, October - 2023, September ; @BridgeofData - 2019,...