[CPMD-list] localized orbitals: Method?

[Juerg Hutter]

Hi

> Hello,
>
> among the many nice features of CPMD, there is the "LOCALIZE" function
> which allows the localization of orbitals. I am just about to try this;
> However, various localization methods have been described in the
> literature, e.g. Pipek-Mezey, Edmiston-Ruedenberg, etc..
>
> Now the question: Which one of those methods is used in cpmd? I would
> like to give the proper credits (citation) to the method developers.

The papers to look at and probably cite are

@ARTICLE{wannier,
  author = {N. Marzari and D. Vanderbilt},
  journal = PHYSRB,
  volume = {56},
   pages = {12847},
    year = {1997}
}

@ARTICLE{berghold2000,
  author = {G. Berghold and C. J. Mundy and A. H. Romero and J. Hutter and
M. Parrinello},
  journal = PHYSRB,
  volume = {61},
   pages = {10040},
    year = {2000}
}

The procedure used is equivalent (for single k-point) to
Boys localization.

regards

Juerg Hutter

>
> with best regards,
>
> Chris Klein
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