[Wien] Magnetic order with hybrids and DFT+U

David Tompsett dat36 at cam.ac.uk
Wed Oct 5 14:52:36 CEST 2011


Dear All,

I am considering calculations of magnetic order in transition metal anion
compounds. Is anyone aware of cases where DFT+U predicts the wrong magnetic
order compared to experiment, but where hybrids predict correctly?

Thank you,
David Tompsett.
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