Small cluster model of the NV centre in diamond
2010 (English)Conference paper, Meeting abstract (Refereed)
The singlet 1E and 1A 1 energy levels of the Nitrogen-Vacancy centre's ground state configuration each need two Slater determinants in theoretical models, posing difficulties for Density-Functional Theory (DFT) and Hartree-Fock approaches. Configuration Interaction (CI) can handle such states, but not the C 284H 144N - and C 163H 100N - clusters of our recent DFT study as CI computer time and memory scale worse than DFT with system size. Using smaller clusters to model bulk diamond introduces size errors. We examine the smaller diamond cluster C 42H 42N - using DFT to quantify the size error: if not too large it opens the way to CI calculations of these states.
Place, publisher, year, edition, pages
2010. Vol. 3, 1533-1537 p.
IdentifiersURN: urn:nbn:se:ltu:diva-39863DOI: 10.1016/j.phpro.2010.01.217Local ID: ec60d6d9-6b42-45da-88a4-0d1121b38bafOAI: oai:DiVA.org:ltu-39863DiVA: diva2:1013382
International Meeting on Hole Burning, Single Molecule and Related Spectroscopies : 22/06/2009 - 27/06/2009
Upprättat; 2010; 20130227 (andbra)2016-10-032016-10-03