Caculating SAB overlap of two Kohn-Sham determinants

limorsj
Messages
6
Reaction score
0
Hello,

I would like to implement SAB=<psiA|psiB>which is the overlap of two Kohn-Sham determinants (psiA and psiB are two matrices containing each the molecular orbitals coefficients). Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1 (perfect overlap for the same matrix...which is actually the probability of finding the electron somewhere),

Thank you!
 
Physics news on Phys.org
I'm sorry you are not finding help at the moment. Is there any additional information you can share with us?
 

Similar threads

Caculating SAB overlap of two Kohn-Sham determinants
Replies
1
Views
2K
A Kohn-Sham vs Gell-Mann & Low correspondence
Replies
1
Views
2K
DFT, Kohn-Sham: failure to describe transition states.
Replies
7
Views
5K
What are the key concepts and abbreviations related to DFT and HF theory?
Replies
1
Views
2K
What is the role of Slater determinants in quantum chemical methods?
Replies
1
Views
13K
A Numerical Hartree Fock with Finite Difference Matrices for Helium
Replies
4
Views
2K
Does Electron Entanglement Affect Total Energy?
Replies
4
Views
2K
Admissions Can someone critique my statement of purpose? (Master's Degree in Quantum Engineering)
Replies
8
Views
4K
A "The 7 Strangest Coincidences in the Laws of Nature" (S. Hossenfelder)
2
Replies
62
Views
9K
Artificial Intelligence and other data processing technologies
Replies
4
Views
4K

Hot Threads

Recent Insights

Back
Top