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 13.8: Vortrag

Montag, 20. März 2017, 17:00–17:15, GER 38

Calculating electronic correlations in the CASTEP ab initio code — •Vincent Sacksteder1 and Evgeny Plekhanov21W155 Wilson Building, Royal Holloway University of London, Egham Hill, Egham, TW20 0EX, — 2Kings College London

We present new DMFT and GW features in the CASTEP DFT code. These features are designed to provide more accurate treatment of correlations between localized orbitals, of electronic screening, and of excited states. In present benchmarks on Cerium Oxide, the gamma phase of Cerium, and Silicon. We discuss the calculation of atomic forces within the GW framework.

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