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HL: Fachverband Halbleiterphysik

HL 47: Theory of electronic structure

HL 47.4: Vortrag

Donnerstag, 15. März 2018, 17:00–17:15, EW 202

Optical properties of NV centres using combined DFT/configuration interaction — •Walter. Pfäffle^1,3, Denis Antonov², Jörg Wachtrup², and Gabriel Bester^1,3 — ¹Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, D-20146 Hamburg, Germany — ²Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, D-70569 Stuttgart, Germany — ³The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany

Configuration Interaction (CI) is a well established and widely used approach for solving the electronic Schrödinger equation including many-body correlations. Using wave functions obtained from density functional theory leads to an intricate double counting (DC) problem. We investigate the DC issue and derive an appropriate restricted CI Hamiltonian. The developed calculation scheme is applied to predict the many-body energy levels of the neutral, negatively and positively charged nitrogen vacancy centres in diamond.