QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: alan on March 5, 2011, 02:50

Title: HELP! Can we consider the Coulomb interaction in the ATK?
Post by: alan on March 5, 2011, 02:50

Hello,everyone,

The physics origin of magnetism is the Coulomb interaction, if it does not take the Coulomb interaction into account, how can we valid the calculated results?

So in the ATK calculation, is it necessary to consider the coulomb interaction? And how induce the coulomb interaction in the DFT calculations?

What is the effect on magnetism when we consider the Coulomb interaction explicitly?

And could anybody provide me some references about the effects?

Thank you,these questions have puzzled me a long time, please help me.

Title: Re: HELP! Can we consider the Coulomb interaction in the ATK?
Post by: kstokbro on March 5, 2011, 09:26

In dft the columb interaction is included in a mean field approximation. With the +U correction you can simulate local correlation effects.
For brief introduction I suggest you read the chapter about DFT in the ATK manual, there you can also found references to other texts.

Title: Re: HELP! Can we consider the Coulomb interaction in the ATK?
Post by: alan on March 7, 2011, 01:36

Quote from: kstokbro on March  5, 2011, 09:26

In dft the columb interaction is included in a mean field approximation. With the +U correction you can simulate local correlation effects.
For brief introduction I suggest you read the chapter about DFT in the ATK manual, there you can also found references to other texts.

Thank you very much, sir. I have read the relevent chapter you suggested, but it is still unclear for me, could you give me any other informations about that? Thank you for your help and reply.