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QuantumATK => General Questions and Answers => Topic started by: beauyy on January 11, 2025, 18:09

Title: linear response optimization of Hubbard U value for non-metallic kagome graphene
Post by: beauyy on January 11, 2025, 18:09

Dear all,

I want to predict some magnetic properties in strongly-correlated non-metallic kagome graphene. GGA+ Hubbard U method needs to be used. But I don't know how to get the proper U value. In some software, they use linear response method to get the U value. Is there any similar method in QuantumATK 2018.06 that can support the optimization of U value?  Is there any tutorial that I can follow?

Title: Re: linear response optimization of Hubbard U value for non-metallic kagome graphene
Post by: filipr on January 13, 2025, 13:49

Not in 2018.06, but in the newest version 2024.09 you can calculate U from linear response: https://docs.quantumatk.com/manual/Types/calculateFiniteDifferenceLinearResponseHubbardU/calculateFiniteDifferenceLinearResponseHubbardU.html