Questions tagged [wavefunctions]

Refers to a mathematical description of a quantum state of a system.

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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 ...
Kanghun Kim's user avatar
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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 ...
Kanghun Kim's user avatar
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|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 ...
Sak's user avatar
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