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Journal Articles Journal of Chemical Physics Year : 2016

Optimized virtual orbital subspace for faster GW calculations in localized basis

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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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Dates and versions

cea-02380565 , version 1 (26-11-2019)

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