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

In summary, the conversation is about a request for help on how to project the density of states onto orbitals of atoms for a charge analysis. The suggestion is made to look for the term "Local Density of States" in a Solid State Book Index.
  • #1
nhsnisha
3
0
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
 
Physics news on Phys.org
  • #2
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.
 
  • #3
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.
 
  • #4
Dear all,

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

Greatly apprieciate!
 
  • #5
PRB147 said:
projecting the density of states onto orbitals of atoms means the LOCAL DENSITY OF STATES.

And how do you get the orbitals from this?
 

What is charge analysis by projecting the density of states on orbitals of atoms?

Charge analysis by projecting the density of states on orbitals of atoms is a method used to determine the electronic charge distribution within a molecule or solid. It involves calculating the electron density at each atom and then projecting this density onto the individual atomic orbitals.

Why is charge analysis important in chemistry and materials science?

Charge analysis allows for a better understanding of the electronic structure and properties of molecules and solids. It can provide insight into bonding, reactivity, and the overall behavior of materials.

How is charge analysis by projecting the density of states on orbitals of atoms performed?

This analysis is typically done using computational methods, such as density functional theory (DFT), which can accurately calculate the electron density and orbital contributions at each atom in a molecule or solid.

What types of information can be obtained from charge analysis?

Charge analysis can provide information about the distribution of electrons within a molecule or solid, the nature of bonding, and the overall charge distribution. It can also reveal any charge transfer or delocalization effects within the system.

What are some limitations and challenges of charge analysis by projecting the density of states?

One limitation is that it is a theoretical approach and may not always accurately reflect the experimental results. Additionally, the accuracy of the results can be affected by the choice of computational method and basis set used. There can also be challenges in interpreting the results and assigning specific charges to individual atoms.

Similar threads

A LCAO graphene orbitals wave functions
    • Atomic and Condensed Matter
Replies
1
Views
1K
I How can I calculate the lattice parameter for building Argon atoms using LAMMPS?
    • Atomic and Condensed Matter
Replies
1
Views
1K
Density of States Plots - Uses & Importance
    • Atomic and Condensed Matter
Replies
6
Views
4K
A Paschen notation for electronic states of Argon atom
    • Atomic and Condensed Matter
Replies
2
Views
4K
E&M: Gauss' Law Surface Charge Density
    • Introductory Physics Homework Help
Replies
4
Views
490
Find the drift speed of electrons in a wire
    • Introductory Physics Homework Help
Replies
2
Views
1K
Question regarding orbital hybridization in DFT
    • Atomic and Condensed Matter
Replies
2
Views
3K
A Clarifying question about surface states
    • Atomic and Condensed Matter
Replies
4
Views
1K
A Scattering states at presence of interface with strong SOC
    • Atomic and Condensed Matter
Replies
1
Views
1K
Green's function and density of states
    • Atomic and Condensed Matter
Replies
1
Views
2K

Hot Threads

Recent Insights

Back
Top