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O: Fachverband Oberflächenphysik
O 108: Electronic Structure Theory II
O 108.5: Talk
Friday, March 22, 2024, 11:30–11:45, MA 043
Efficient Force Implementation for Implicit Solvation in All-Electron Full-Potential DFT — Daniel Waldschmidt1, •Jakob Filser2, and Harald Oberhofer1,3 — 1Technical University of Munich — 2Fritz-Haber-Institut der MPG, Berlin — 3University of Bayreuth
Implicit solvation remains a popular method to incorporate solvation effects into density functional theory (DFT). Rather than explicitly including solvent molecules in the ab initio calculation, this family of methods treats the solvent as a structureless dielectric medium, in which the solute resides in a cavity. This drastically reduces the size of the computationally expensive ab initio system while also removing the need to sample over different solvent configurations.
We have previously developed a multipole expansion implicit solvation model with multiple subcavities (MPE-nc) and implemented it in the DFT package FHI-aims. It solves the electrostatic problem to good accuracy at high computational efficiency. In a DFT context, we found it to not be the bottleneck of the calculation. Here, we discuss the derivation and implementation of analytical forces for MPE-nc, as well as their computational efficiency. This recent development lifts a rather severe limitation for the practical applicability, now making common modeling tasks such as geometry optimization and molecular dynamics accessible. We further address some minor adaptations to the model which are necessary to ensure the continuity of the potential energy surface and its agreement with the analytic forces, both prerequisites for most applications involving forces.
Keywords: Implicit solvation; Density functional theory