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band vs. cluster methods
Date: 2017/06/05 17:52
Name: tata

Dear OpenMX Developers and Users,

My question concerns details of implementation of both cluster and band methods for eigenvalue problem.
Could you provide references describing the methods and substantial differences between them?

Best regards, Tata
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Re: band vs. cluster methods ( No.1 )
Date: 2017/06/24 16:53
Name: T. Ozaki

Hi,

In the band method, the k-dispersion is taken in account, resulting in complex wave
functions in general, while in the cluster method, only the gamma point is considered,
resulting in the real wave function if the spin-orbit coupling is ignored.
By considering those facts, relevant codes are implemented so that the required memory
can be minimized and the computation speed can be accelerated.

Regards,

TO
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Re: band vs. cluster methods ( No.2 )
Date: 2017/06/24 21:51
Name: tata  <dariusz.chrobak@us.edu.pl>

Hi,

Thank you for response and devotion to development of OpenMX code.

Best regards, tata
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