[Pw_forum] Electron affinity calculation using Quantum Espresso
kanakeee08 at gmail.com
Sun Jan 31 11:40:20 CET 2016
Could you please tell me how can I calculate electron affinity using
quantum espresso pwscf package? In a reference, I found the definition to
"However, a different definition holds for finite systems. In this case,
the electron affinity is defined as EA=E(N)-E(N+1) where E(N) and E(N+1)
are the total ground-state energies in the neutral (N) and single charged
If I want to calculate affinity for MoS2 monolayer, according to this
reference, I need to calculate ground state energy for neutral system and
then charged system and then find out the difference between the two. Is
this sufficient? Please let me know.
Thanks in advance.
Dept. of EEE, BUET
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