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Kohn-Sham density functional theory and plane wave basis set based ab initiomolecular dynamics (AIMD) simulation is a powerful tool for studying complexreactions in solutions, such as electron transfer (ET) reactions involvingFe$^{2+}$/Fe$^{3+}$ ions in water. In most cases, such simulations areperformed using density functionals at the level of Generalized GradientApproximation (GGA). The challenge in modelling ET reactions is the poorquality of GGA functionals in predicting properties of such open-shell systemsdue to the inevitable self-interaction error (SIE). While hybrid functionalscan minimize SIE, AIMD at that level of theory is typically 150 times slowerthan GGA for systems containing ~100 atoms. Among several approaches reportedto speed-up AIMD simulations with hybrid functionals, the noise-stabilized MD(NSMD) procedure, together with the use of localized orbitals to compute therequired exchange integrals, is an attractive option. In this work, wedemonstrate the application of the NSMD approach for studying theFe$^{2+}$/Fe$^{3+}$ redox reaction in water. It is shown here that long AIMDtrajectories at the level of hybrid density functionals can be obtained usingthis approach. Redox properties of the aqueous Fe$^{2+}$/Fe$^{3+}$ systemcomputed from these simulations are compared with the available experimentaldata for validation.

Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe$^{2+}$/Fe$^{3+}$ Redox Reaction