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DFT conbination with DFT+U

Posted: Wed Jan 21, 2015 10:08 am
by ccccc
Dear All,
I am trying to simulate an AB2 molecule growth on a substrate of A.
A is metal but AB2 is semiconductor with f electrons.
I used to use DFT+U for AB2 and DFT for A substate.
To simulate AB2 growth on A, which method should i use?

Thanks

Re: DFT conbination with DFT+U

Posted: Thu Sep 12, 2024 7:45 am
by support_vasp

Hi,

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