[gpaw-users] GW

[mikkel.m.strange at jyu.fi]

Dear Michael,

the GW calculations on molecules you are referring to was performed with a
nonequilibrium transport-GW code which is not integrated into GPAW.
However, GPAW was used to generate the input to the transport-GW code
(1-electron and 2-electron part of the Hamiltonian in a localized basis
etc).
I think it should be possible to get the tranport-GW code, however, it is
not exactly easy to use (yet).

Best regards,
Mikkel

> Hi Kristian,
>
> I thought it is not possible to do for PBC.
> But since there was a paper on it, it was possible for molecules.
>
> Is it too difficult to set up?
>
> Best regards
>
> Michael
>
>
> On Wed, 2010-07-14 at 11:46 +0200, thygesen at fysik.dtu.dk wrote:
>> Dear Michael
>>
>> It is not possible to pèerform GW calculations with GPAW at the moment
>> -
>> this is, however, something we are considering to implement.
>>
>> Best regards
>> Kristian
>>
>> > Dear all,
>> >
>> > can anyone please tell me how to set up a GW calculation for a
>> molecule?
>> >
>> > I would like to calculate the energy difference for singlet and
>> triplet
>> > state for a organic molecule.
>> >
>> > Best regards
>> >
>> >
>> > Michael
>> >
>> > --
>> > Dipl. Chem. Michael F. Peintinger
>> >
>> > Institute of Physical and
>> > Theoretical Chemistry
>> >
>> > Wegelerstr.12
>> > D-53115 Bonn
>> >
>> > Telefon: 0228/73-2998
>> > E-Mail: mpei at thch.uni-bonn.de
>> >
>> >
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>> >
>>
>
> --
> Dipl. Chem. Michael F. Peintinger
>
> Institute of Physical and
> Theoretical Chemistry
>
> Wegelerstr.12
> D-53115 Bonn
>
> Telefon: 0228/73-2998
> E-Mail: mpei at thch.uni-bonn.de
>
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