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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2013

Benchmarking the starting points of the GW approximation for molecules

Résumé

The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW code based on Gaussian basis functions, we benchmark a wide range of starting points for perturbative GW, including Hartree–Fock, LDA, PBE, PBE0, B3LYP, HSE06, BH&HLYP, CAM-B3LYP, and tuned CAM-B3LYP. In the evaluation of the ionization energy, the hybrid functionals are clearly superior results starting points when compared to Hartree–Fock, to LDA, or to the semilocal approximations. Furthermore, among the hybrid functionals, the ones with the highest proportion of exact-exchange usually perform best. Finally, the reliability of the frozen-core approximation, that allows for a considerable speed-up of the calculations, is demonstrated.
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Dates et versions

hal-03146832 , version 1 (19-02-2021)

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Fabien Bruneval, Miguel A. L. Marques. Benchmarking the starting points of the GW approximation for molecules. Journal of Chemical Theory and Computation, 2013, 9 (1), pp.324-329. ⟨10.1021/ct300835h⟩. ⟨hal-03146832⟩
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