Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations

Abstract

Employing the $G_0{W}_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are unsatisfactory starting points for $G_0{W}_0$ calculations. Hybrid functionals often improve upon them, but at a substantially higher computational cost. As an alternative, we suggest the LDA-1/2 method, which provides reasonable band gaps, without being computationally involved. In this work, we systematically compare 3 starting points for $G_0{W}_0$: LDA, PBE0, and LDA-1/2. A selection of solids is chosen for this benchmark: C, Si, SiC, AlP, LiF, MgO, Ne, Ar, GaN, GaAs, CdS, ZnS, and ZnO. We demonstrate that LDA-1/2 is a good starting point in most cases, reducing the mean absolute error of band gaps by 50% when compared to the other 2 functionals.

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Cited by in corpus (3)

• Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0{W}_0$ methods
• Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$