Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 13: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

MM 13.9: Vortrag

Montag, 20. März 2017, 17:15–17:30, GER 38

Efficient G0W0 using localized basis sets: a benchmark for molecules — •Peter Koval1,2, Mathias Per Ljungberg1, and Daniel Sánchez Portal1,21Donostia International Physic Center, San Sebastian, Spain — 2Centro de Fisica de Materiales, San Sebastian, Spain

Electronic 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 [1], 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 G0W0 implementation based on a contour deformation technique 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 [2]. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules [3] are compared to experiment and to reference all-electron calculations.

[1] http://mbpt-domiprod.wikidot.com; [2] Soler J. M., etal J. Phys.: Condens. Matter 14 (2002) 2745; [3] Knight J. W., etal J. Chem. Theory Comput., 12 (2016) 615.

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