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Optimized virtual orbital subspace for faster GW calculations in localized basis

Abstract : The popularity of the GW approximation to the self-energy to access the quasiparticle energies of molecules is constantly increasing. As the other methods addressing the electronic correlation, the GW self-energy unfortunately shows a very slow convergence with respect to the basis complexity, which precludes the calculation of accurate quasiparticle energies for large molecules. Here we propose a method to mitigate this issue that relies on two steps: (i) the definition of a reduced virtual orbital subspace, thanks to a much smaller basis set; (ii) the account of the remainder through the simpler one-ring approximation to the self-energy. We assess the quality of the corrected quasiparticle energies for simple molecules, and finally we show an application to large graphene chunks to demonstrate the numerical efficiency of the scheme.
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https://hal-cea.archives-ouvertes.fr/cea-02380565
Contributor : Amplexor Amplexor <>
Submitted on : Tuesday, November 26, 2019 - 12:10:24 PM
Last modification on : Sunday, August 2, 2020 - 5:26:11 AM

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Fabien Bruneval. Optimized virtual orbital subspace for faster GW calculations in localized basis. Journal of Chemical Physics, American Institute of Physics, 2016, 145 (23), pp.234110. ⟨10.1063/1.4972003⟩. ⟨cea-02380565⟩

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