Author Topic: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?  (Read 496 times)

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Offline zhaopeng77

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For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
« on: September 22, 2017, 05:31 »
Dear Sir,
 
       For DFT+U in ATK, is the U is the Ueff, i.e., Ueff =  U-J? Long for your reply.

Offline Daniele Stradi

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Re: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
« Reply #1 on: September 22, 2017, 11:03 »
Yes, that is correct. It is U-J. Check:
https://docs.quantumwise.com/manuals/ATKDFT.html#sect2-atkdft-hubbardu

Regards,
Daniele.

Offline zhaopeng77

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Re: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
« Reply #2 on: September 23, 2017, 00:39 »
Thank you for the reply.

Best Wishes,