[Wannier] Nonorthogonal wannier function
marzari at MIT.EDU
Fri Feb 2 19:43:33 CET 2007
the current Wannier90 code deals only with orthogonal wavefunctions.
Non-orthogonal WFs have been recently used in linear-scaling
quantum Monte Carlo approaches - both Andrew Williamson (Williamson
and Reboredo) and Dario Alfe' have developed some heuristic approaches
based on projections (a maximal localization strategy on non-orthogonal
WFs is somehow ill-conditioned: if you take a rare gas atom, the
orthogonal MLWFs are 4 sp3 hybrids, but the non-orthogonal MLWFs would
probably be 4 identical s orbitals, each with an infinitesimal amount
of sp3 thrown in, to preserve linear independence).
Paolo Umari has coded the Williamson (or Alfe') algorithm as part of his
GW work, in a Gamma sampling implementation only - so I'm CC'ing him.
The plan on our side is to insert by the summer the orthogonal
Gamma-specific routines of localization and disentanglement into the
Wannier code (these have been written by Manu Sharma and Young-Su Lee).
Having a non-orthogonal option would also be great - and if you were
interested or involved, it would also be great to coordinate.
Claudio Attaccalite wrote:
> a simple question:
> 1) it is possible to obtain nonorthogonal wannier functions (ok if want
> call them very localized orbitals) with the wannier code?
> 2) if not, does someone know another code that does it? or you think it
> is easy to modify the wannier code in such a way to relax the
> orthogonality condition?
> Claudio Attaccalite
> Institute for Electronics, Microelectronics, and Nanotechnology
> Dept. ISEN
> B.P . 60069
> 59652 Villeneuve d'Ascq Cedex France
> Skype: claudioattaccalite
> web site: www.attaccalite.altervista.org
> Freely download scientific books from: www.freescience.info
Prof Nicola Marzari Department of Materials Science and Engineering
13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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