TDDFT for infinite system with 3D boundary condition?
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Started by: Thomas Chanier (guest)
On: 1266019974|%e %b %Y, %H:%M %Z|agohover
Number of posts: 6
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TDDFT for infinite system with 3D boundary condition?
Thomas Chanier (guest) 1266019974|%e %b %Y, %H:%M %Z|agohover

Dear colleagues,

I would like to know if the TDDFT within the EXCITING code can address infinite system with 3D periodic boundary condition.

Thank you in anticipation,

Best,

Thomas Chanier

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Unfold TDDFT for infinite system with 3D boundary condition? by Thomas Chanier (guest), 1266019974|%e %b %Y, %H:%M %Z|agohover
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Re: TDDFT for infinite system with 3D boundary condition?
stephansstephans 1266323455|%e %b %Y, %H:%M %Z|agohover

Hello Thomas,

yes, exciting is designed for infinte systems with 3D periodic boundary conditions.

Cheers,
Stephan

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Unfold Re: TDDFT for infinite system with 3D boundary condition? by stephansstephans, 1266323455|%e %b %Y, %H:%M %Z|agohover
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Re: And TDDFT for infinite system and spin polarization?
thomas Chanier (guest) 1272476995|%e %b %Y, %H:%M %Z|agohover

Dear colleagues,

I would like to know if the TDDFT implemented in EXCITING is applicable to spin-polarized system?

Thank you in advance,

Thomas Chanier

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Unfold Re: And TDDFT for infinite system and spin polarization? by thomas Chanier (guest), 1272476995|%e %b %Y, %H:%M %Z|agohover
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Re: And TDDFT for infinite system and spin polarization?
stephansstephans 1273003917|%e %b %Y, %H:%M %Z|agohover

Hello,

for the moment, the TDDFT implementation is done for the spin-unpolarized case.
However, efforts are focussed towards a spin-polarized version of TDDFT which could
be part of a future release of exciting.

Thanks,
best wishes,
Stephan

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Unfold Re: And TDDFT for infinite system and spin polarization? by stephansstephans, 1273003917|%e %b %Y, %H:%M %Z|agohover
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Re: TDDFT for infinite system with 3D boundary condition?
Thomas Chanier (guest) 1273186789|%e %b %Y, %H:%M %Z|agohover

Hello,

I need to do spin-polarized TDDFT calculation for 3D periodic boundary condition system. The EXCITING code is the most advanced code in what I have in mind. So, I would like to get involved in the EXCITING project and include spin in the TDDFT routine. Is it possible to take part of the EXCITING project?

Best,

Thomas Chanier

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Unfold Re: TDDFT for infinite system with 3D boundary condition? by Thomas Chanier (guest), 1273186789|%e %b %Y, %H:%M %Z|agohover
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Re: TDDFT for infinite system with 3D boundary condition?
stephansstephans 1273674233|%e %b %Y, %H:%M %Z|agohover

Hello Thomas,

Yes of course it is possible to take part in the EXCITING project. We are happy that you are interested to include spin in TDDFT.
So I would like to ask you to contact me on my e-mail (which can be found here: http://amadm.unileoben.ac.at/sag.html) and I will provide you with further information about taking part in the project.
Thanks for your involvement!

Best wishes,
Stephan

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Unfold Re: TDDFT for infinite system with 3D boundary condition? by stephansstephans, 1273674233|%e %b %Y, %H:%M %Z|agohover
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