[Pw_forum] WDA and GW approximation method

Nicola Marzari marzari at mit.edu
Thu Jun 26 11:11:21 CEST 2003

Dear Ichiro,

we had looked at gaps in semiconductors and in oxides with the
WDA a few years ago ( J. Phys. Chem. Solids 61 321 (2000),
and PRB 62 12724 (2000) ). It makes little difference, albeit
in the right direction.

For GW there is abundant literature, and it does work well.


Ichiro Nagano wrote:
> Dear pwscf users,
> I would like to try calculating band gap of semiconductors.
> How do you think about capability of Weighted Density Approximation (WDA)
>  and GW approximation method?
> Thanks for any information,
> Ichiro Nagano
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758  fax 617.2586534  marzari at mit.edu  http://nnn.mit.edu

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