Surface energy correction calculator

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Suggestions for using this calculator can be found at this page.

Reference: Mattsson, Armiento, Schultz, and Mattsson, PRB 73, 195123 (2006).
This calculator is based on simpler, better, formulas than the old one
and also gives separate corrections for PW91 and PBE.

If you want to access the old calculator based on
Mattsson and Mattsson, PRB 66, 214110 (2002), click here.

Enter or change a value in any of the boxes and     
Appropriate other boxes are then filled according to this value.
NOTE: Digits might be hidden to the left in the boxes!

Density:      in bohr-3:          in Å-3:          in rs (dimensionless):  

Surface energy correction for the density above:

         in Hartree/bohr2:     LDA:       PW91:       PBE:  
         in erg/cm2:     LDA:       PW91:       PBE:  
         in J/m2:     LDA:       PW91:       PBE:  
         in eV/Å2:     LDA:       PW91:       PBE:  

This part can also be used by itself as a surface energy unit converter.

Converter for lengths: NOTE: Using this zeros out the above fields.

Length: in bohr:      in Ångström:  



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This is a page under DFT at Sandia.
Maintained by: Ann E. Mattsson
Last updated: December 11, 2014