Charge analysis by projecting the density of states on orbitals of atoms

[nhsnisha]

Dear all,

I really need help.
My question: How do i project the density of states onto orbitals of atoms? this is to do a charge analysis.

Can anyone provide me with an eqn or refer me to any relevant text or paper.

Greatly apprieciate your help.

Thanks
nisha

 

[alxm]

Something like a Mulliken population analysis?

I'm not sure if that can be done in any straightforward way. Ideally, the orbitals and their occupancies contain essentially all measurable information about the system. The DOS has a lot less information than that.

 

[PRB147]

projecting the density of states onto orbitals of atoms means the LOCAL DENSITY OF STATES.
Find any Solid State Book Index, and find the term "Local Density of States"
or LDOS.

 

[nhsnisha]

Dear all,

many thanks for your reply, will check out the book.

Greatly apprieciate!

 

[alxm]

projecting the density of states onto orbitals of atoms means the LOCAL DENSITY OF STATES.

And how do you get the orbitals from this?