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 13.7: Vortrag

Montag, 20. März 2017, 16:45–17:00, GER 38

Recent developments of the Sternheimer-GW method — •Martin Schlipf1, Henry Lambert1,2, and Feliciano Giustino11Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom — 2Department of Physics, King's College London, London WC2R 2LS, United Kingdom

The GW many-body perturbation method is an important tool to access accurate band gaps from first principles calculations. The conventional implementation determines the Green's function and the screened Coulomb interaction by a summation over unoccupied states tedious to converge. Giustino et al. demonstrated an alternative method to obtain these quantities by solving Sternheimer linear response equations. In this poster, we present our Sternheimer-GW software implemented in the Quantum Espresso framework and highlight some recent advances regarding the precision and stability of the method. We present our results for a small set of semiconducting materials and compare these to results obtained with conventional GW codes. We illustrate on selected examples the complete frequency dependent self energy, which is a natural product of the Sternheimer-GW method, and can be directly compared to experimental angle-resolved photoemission spectroscopy (ARPES) experiments.

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