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Ab initio molecular dynamics (AIMD) simulations using hybrid densityfunctionals and plane waves are of great interest owing to the accuracy of thisapproach in treating condensed matter systems. On the other hand, such AIMDcalculations are not routinely carried out since the computational costinvolved in applying the Hartree Fock exchange operator is very high. In thiswork, we make use of a strategy that combines adaptively compressed exchangeoperator formulation and multiple time step integration to significantly reducethe computational cost of these simulations. We demonstrate the efficiency ofthis approach for a realistic condensed matter system.

Speeding-up Ab Initio Molecular Dynamics with Hybrid Functionals using Adaptively Compressed Exchange Operator based Multiple Timestepping