Výsledky vyhledávání - "Dauth, Matthias"

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Benchmark of GW approaches for the GW100 testset

Autor: Caruso, Fabio, Dauth, Matthias, van Setten, Michiel J., Rinke, Patrick

Publikováno v: J. Chem. Theory Comput. 12, 5076 (2016)

For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0 (scGW0), pert

Externí odkaz: http://arxiv.org/abs/1609.04665

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Piecewise linearity in the $GW$ approximation for accurate quasiparticle energy predictions

Autor: Dauth, Matthias, Caruso, Fabio, Kümmel, Stephan, Rinke, Patrick

Publikováno v: Phys. Rev. B 93, 121115 (2016)

We identify the deviation from the straight line error (DSLE) -- i.e., the spurious non-linearity of the total energy as a function of fractional particle number -- as the main source for the discrepancy between experimental vertical ionization energ

Externí odkaz: http://arxiv.org/abs/1512.02081

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