[QE-users] Lowdin charge analysis on a gold nanocluster

[Nia Pollard]

Hello Quantum Espresso Users and Developers,

I have completed a Lowdin charge analysis on a bare gold nanocluster system using the pseudopotentials provided by quantum espresso to gain clarity on the orbital occupancies. According to the pseudopotential for gold, there are no 6P electrons in the valence electron shell. However, the Lowdin charge analysis shows electrons occupying the P orbitals of all the atoms. Has anyone else witnessed this result? Is this result accurate or is it possibly an effect of the pseudopotential? Is it possible for electrons to be redistributed to virtual orbitals?

Thanks for your help!

Nia Pollard

George Mason University

PhD Student | Chemistry & Biochemistry Department

npollard at gmu.edu<mailto:npollard at gmu.edu>


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