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SUMMARY:Maximally-localised Wannier functions as building blocks of electr
 onic structure - Dr Arash Mostofi\, Imperial College London
DTSTART:20080131T141500Z
DTEND:20080131T151500Z
UID:TALK9314@talks.cam.ac.uk
CONTACT:Dr Jonathan Keeling
DESCRIPTION:We combine large-scale\, ab initio electronic structure calcul
 ations\nand the maximally-localised Wannier function (MLWF) approach in or
 der\nto study the electronic properties of complex nanostructures. MLWFs\n
 provide an accurate\, localised\, minimal basis set in which to\ndiagonali
 se the Hamiltonian. In the MLWF basis\, Hamiltonians for\nlarge\, complex 
 systems can be constructed directly from the\nshort-ranged Hamiltonians of
  smaller constituent units by performing\nfull first-principles calculatio
 ns on either periodically-repeated or\nisolated fragments. We present prel
 iminary application to the cases of\nDNA helices and silicon nanowires. Th
 is work has led to the development\nof a new open-source code called Wanni
 er90[1] and opens the way to\nobtaining a more detailed understanding of e
 lectronic structure and\nconductance in realistic nanostructured systems.\
 n\nfn1. A.A. Mostofi\, J.R. Yates et al.\, Wannier90: A tool for obtaining
 \nmaximally-localized Wannier functions\,\nhttp://dx.doi.org/10.1016/j.cpc
 .2007.11.016\, http://www.wannier.org\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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