questions on GGA for transition metal

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luke419 · #1 Post by **luke419** » Sun Jul 18, 2010 1:36 pm

If I investigate transition metals with unpaired electron (non-zero spin) using GGA, what should I do?
Will including GGA in input file merely be sufficient or should the use of other method (GSGA(?)) be needed?

Best regards,

Luke

alex · #2 Post by **alex** » Mon Jul 19, 2010 6:25 am

Hi Luke, you might wish to read some articles or a textbook in the first place?

luke419 · #3 Post by **luke419** » Tue Jul 20, 2010 3:33 am

Hi alex, I've found that GGA is used for compound containing Copper in some papers.
In addition, someone suggested that GGA is good for transition metal calculation.
But I'd like to confirm the validation of using GGA for transition metal calculation instead of LSDA(+U).

<span class='smallblacktext'>[ Edited Tue Jul 20 2010, 05:35AM ]</span>

alex · #4 Post by **alex** » Tue Jul 20, 2010 6:34 am

A very good idea. I'd suggest you search for some review article on TM calculations. They appear nearly on a regular basis, mostly comparing more fancy functionals (e.g. meta-GGA etc) with PW91 and PBE, the 'classic' references within the GGA scheme.

Cheers,

alex