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Benchmarking the starting points of the GW approximation for molecules

Authors: Fabien Bruneval, and M.A.L. Marques

Ref.: J. Chem. Theory Comput. 9, 324 (2013)

Abstract: 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, BHHLYP, 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 semi-local 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.

Citations: 174 (Google scholar)

DOI: 10.1021/ct300835h

URL: pubs.acs.org

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Bibtex:

@article{Bruneval_2012,
	doi = {10.1021/ct300835h},
	url = {https://doi.org/10.1021%2Fct300835h},
	year = 2012,
	month = {dec},
	publisher = {American Chemical Society ({ACS})},
	volume = {9},
	number = {1},
	pages = {324--329},
	author = {Fabien Bruneval and Miguel A. L. Marques},
	title = {Benchmarking the Starting Points of the {GW} Approximation for Molecules},
	journal = {Journal of Chemical Theory and Computation}
}