QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: zhaopeng77 on September 22, 2017, 05:31

Title: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
Post by: zhaopeng77 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.

Title: Re: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
Post by: Daniele Stradi 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.

Title: Re: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?
Post by: zhaopeng77 on September 23, 2017, 00:39

Thank you for the reply.

Best Wishes,