Berlin 2018 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 47: Theory of electronic structure
HL 47.4: Talk
Thursday, March 15, 2018, 17:00–17:15, EW 202
Optical properties of NV centres using combined DFT/configuration interaction — •Walter. Pfäffle1,3, Denis Antonov2, Jörg Wachtrup2, and Gabriel Bester1,3 — 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.