A Which one of the GGA or G0W0 calculations is more accurate?

  • A
  • Thread starter Thread starter Mohammad-gl
  • Start date Start date
  • Tags Tags
    Calculations
Mohammad-gl
Messages
29
Reaction score
4
TL;DR Summary
I want to compare my tight binding results with DFT calculation. Which one GGA or G0W0 is more trustable to compare?
I want to compare my tight binding results with DFT calculation. Which one GGA or G0W0 is more trustable to compare?
 
Physics news on Phys.org
It really depends on what you’re interested in. If you’re looking for something like equilibrium geometry, GGA would probably be better. If you’re after accurate bandgaps, GW is probably better.
 
Reply
  • Like
Likes Mohammad-gl
TeethWhitener said:
It really depends on what you’re interested in. If you’re looking for something like equilibrium geometry, GGA would probably be better. If you’re after accurate bandgaps, GW is probably better.
Thank you
 

Thread 'Instantaneous dipole moment and orbitals'

Hi. I have got question as in title. How can idea of instantaneous dipole moment for atoms like, for example hydrogen be consistent with idea of orbitals? At my level of knowledge London dispersion forces are derived taking into account Bohr model of atom. But we know today that this model is not correct. If it would be correct I understand that at each time electron is at some point at radius at some angle and there is dipole moment at this time from nucleus to electron at orbit. But how...
View full post »

Similar threads

A Can I calculate partial density of states using tight binding?
Replies
0
Views
1K
A How to practically perform first-principles calculations on Li-ion batteries?
Replies
0
Views
1K
A Bulk and Slab electronic structure differences
Replies
6
Views
3K
I 2 basis sets, for which one is DFT calc faster?
Replies
2
Views
2K
A DFT calculations for metal oxide semiconductors and graphene oxide
Replies
3
Views
2K
A Green's function calculation of an infinite lattice with periodicity in 1D
Replies
1
Views
2K
A DFT Code for Finite-Temperature Calculations
Replies
1
Views
3K
Implementing “Ab initio” approach in molecular mechanics method
Replies
4
Views
2K
I How can I compute edge states in the Haldane model with varying dimensions?
Replies
4
Views
3K
Least Empirical DFT Calculations for Diatomic Dissociations
Replies
9
Views
3K

Hot Threads

Recent Insights

Back
Top