Electronic structure calculations and quantum molecular dynamics simulations of the ionic liquid PP13-TFSI

► We perform quantum molecular dynamics simulations of the ionic liquid PP13-TFSI. ► The tight-binding scheme with the charge self-consistent calculation is employed. ► The electronic states obtained by the scheme well reproduce those by DFT method. ► No spontaneous dissociation of the ionic liquid molecule occurs in the simulation. ► We found the HOMO-LUMO gap remains through the MD simulation.