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Ab initio molecular dynamics (AIMD) simulations employing density functionaltheory (DFT) and plane waves are routinely carried out using densityfunctionals at the level of Generalized Gradient Approximation (GGA). AIMDsimulations employing hybrid density functionals are of great interest as itoffers more accurate description of structural and dynamic properties than theGGA functionals. However, computational cost for carrying out calculationsusing hybrid functionals and plane wave basis set is at least two order ofmagnitude higher than GGA functionals. Recently, we proposed a strategy thatcombined the adaptively compressed exchange operator formulation and themultiple time step integration scheme to reduce the computational cost about anorder of magnitude [J. Chem. Phys. 151, 151102 (2019)]. In this work, wedemonstrate the application of this method to study chemical reactions, inparticular, formamide hydrolysis in alkaline aqueous medium. By actuating ourimplementation with the well-sliced metadynamics scheme, we are able to computethe two-dimensional free energy surface of this reaction at the level ofhybrid-DFT. Accuracy of PBE0 (hybrid) and PBE (GGA) functionals in predictingthe free energetics of the chemical reaction is investigated here.

Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves