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Improvements in periodic representation of solvated systems with FHI-aims (1.0)

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Filser,  Jakob       
Theory, Fritz Haber Institute, Max Planck Society;

Logsdail,  Andrew
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Stishenko, P. V., Filser, J., Bramley, G., Maurer, R., Blum, V., Oberhofer, H., et al. (2024). Improvements in periodic representation of solvated systems with FHI-aims (1.0). doi:10.5281/zenodo.10589628.


Cite as: https://hdl.handle.net/21.11116/0000-000F-4D23-4
Abstract
The FHI-aims software package can model molecular and periodic systems on the same numerical infrastructure and is known to be particularly good for modeling of surface structure and related adsorption/reaction processes. Due to FHI-aims’ representation of electronic structures with state-of-art basis sets, a good balance of accuracy, performance, and memory requirements is achieved for simulation of surface models. Through this eCSE project, the capabilities of FHI-aims to simulate on-surface adsorption have been improved. Specifically: the robustness of the Basis Set Superposition Error (BSSE) correction has been increased for periodic systems, including surface slabs; the implementation of the MPE (Multipolar Potential Expansion) implicit solvation model has been extended to support periodic systems, such as surface slabs; and the sparsity pattern of a large matrix used by the MPE subroutines has been dramatically improved.