How to calculate energy associated with each individual atom and bond in a solid?

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prithwish · #1 Post by **prithwish** » Tue Jul 14, 2009 3:34 am

Hi,
I want to calculate the energy associated with each individual atom and bond in a solid. Is there any way to get these values in VASP ? If not, can you please tell the method to calculate these quantities ?

Cheers.
Prithwish

pkroll · #2 Post by **pkroll** » Tue Jul 14, 2009 3:14 pm

no kidding, that's what you want? Ever seen this in electronic structure methods for other than mono-atomic compounds? Please refer to a DFT textbook....

Attempts to decompose "energy" in "atoms" and "bonds" all will be more or less "arbitrary".

One method you can apply would be a simple empirical pair-wise potential (e.g. LJ, ionic, Keating). Some more complicated 3- and more-body potentials are good as well.

panda · #3 Post by **panda** » Fri Jul 24, 2009 5:45 pm

Although you will not be able to decompose the energy into individual atomic components, perhaps it would provide useful to perform a band structure calculation and then decompose the bands into s,p,d components to determine the bonding characteristics in the solid from an orbital perspective. You can understand alot about the material properties if you understand the orbital interactions. What materials are you studying and what are you hoping to achieve with your calculations?