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Molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

Abstract : We summarize the molgw code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the approximation and the solution of the Bethe–Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic experiments. Quasiparticle energies, obtained through the calculation of the self-energy, can be compared to photoemission or transport experiments, and neutral excitation energies and oscillator strengths, obtained via solution of the Bethe–Salpeter equation, are measurable by optical absorption. The implementation choices outlined here have aimed at the accuracy and robustness of calculated quantities with respect to measurements. Furthermore, the algorithms implemented in molgw allow users to consider molecules or clusters containing up to 100 atoms with rather accurate basis sets, and to choose whether or not to apply the resolution-of-the-identity approximation. Finally, we demonstrate the parallelization efficacy of the molgw code over several hundreds of processors.
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https://hal-cea.archives-ouvertes.fr/cea-02389397
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Submitted on : Monday, December 2, 2019 - 3:01:10 PM
Last modification on : Tuesday, April 28, 2020 - 11:28:14 AM

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Fabien Bruneval, Tonatiuh Rangel, Hamed Samia M., Meiyue Shao, Chao Yang, et al.. Molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters. Computer Physics Communications, Elsevier, 2016, 208, pp.149-161. ⟨10.1016/j.cpc.2016.06.019⟩. ⟨cea-02389397⟩

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