Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.5: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Correlation energy evaluation in extended systems beyond the RPA — •Emanuele Maggio and Georg Kresse — University of Vienna, Faculty of Physics and Centre for Computational Materials Science, Sensengasse 8/12, Vienna, Austria

The description of electronic correlations plays a pivotal role in the accurate modelling of structural and electronic properties of materials [1]. A range of well-developed methods has come into maturity in recent years [2, 3]; however a full scale assessment of the correlation energy remains restricted to systems with very few atoms per unit cell owing to the high computational demands.

To improve upon the Random Phase Approximation (RPA), we develop a computational scheme that exactly includes all second order contributions [4, 5] to the correlation energy and is also able to implicitly account for higher order diagrams. The inclusion of an effective screened interaction between electrons, alongside an improved description of the reference state at the GW0 level of theory are key features of the method proposed, whose performance is assessed for a set of prototypical semiconducting materials and for the homogeneous electron gas.

[1] Harl, J.; Schimka, L.; Kresse, G. Phys. Rev. B 2010, 81, 115126. [2] Shepherd, J. J.; Booth, G. H.; Alavi, A. J. Chem. Phys. 2012, 136, 244101. [3] Booth, G. H.; Grüneis, A.; Kresse, G.; Alavi, A. Nature 2013, 493, 365-370. [4] Bates, J. E.; Furche, F. J. Chem. Phys. 2013, 139, 171103. [5] Grüneis, A.; Marsman, M.; Harl, J.; Schimka, L.; Kresse, G. J. Chem. Phys. 2009, 131, 154115.

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