Fig. 3: Frontier orbitals of the [EMIM][BF4] ion pair calculated at different levels of theory. | npj Computational Materials

Fig. 3: Frontier orbitals of the [EMIM][BF4] ion pair calculated at different levels of theory.

From: Frontier orbitals and quasiparticle energy levels in ionic liquids

Fig. 3

The differences between PBE (PBE0) and evSCGW@PBE (evSCGW@PBE0) arise because the energy ordering of the orbitals changes when their eigenvalues are recalculated using the GW method. The one-electron wavefunctions themselves are not updated. When Hartree–Fock theory is used as the starting point for evSCGW calculations, the energy ordering of the frontier orbitals of the [EMIM][BF4] ion pair does not change.

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