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Efficient G0W0 using localized basis sets: a benchmark for molecules

AuthorsKoval, P. ; Ljungberg, Mathias P.; Sánchez-Portal, Daniel
Issue Date2017
CitationAPS March Meeting (2017)
AbstractElectronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations.
DescriptionResumen del trabajo presentado al APS March Meeting, celebrado en New Orleans, Louisiana (USA) del 13 al 17 de marzo de 2017.
Appears in Collections:(CFM) Comunicaciones congresos
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