Questions tagged [wavefunctions]
Refers to a mathematical description of a quantum state of a system.
3
questions with no upvoted or accepted answers
6
votes
0
answers
104
views
Basic but fundamental question on the extended Koopman theorem using Dyson orbitals
Let there be some ground-state N-electron species named A. A Dyson orbital for Q is defined as the overlap between Q and (Q with one electron removed). The extended Koopmans theorem now states that ...
- 870
4
votes
0
answers
71
views
Do the orbital energies of ground-state Dyson orbitals exactly capture arbitrary excitation energies and/or ionisation potentials/electron affinities?
According to an answer to my question on whether the Kohn-Sham orbital energies theoretically exactly capture arbitrary ionisation potentials and/or excitation energies, the answer is no for both ...
- 870
2
votes
0
answers
100
views
|psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands: Quantum ESPRESSO
Dear Quantum ESPRESSO users,
I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that ...
- 859