Dear Researchers Could you please tell me how can I calculate electron affinity using quantum espresso pwscf package? In a reference, I found the definition to be:
"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 (N+1) configurations" ---http://arxiv.org/pdf/0801.1961.pdf 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. Sincerely yours Kanak Datta Dept. of EEE, BUET
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