Author Topic: Electron density of a specific energy level  (Read 2986 times)

0 Members and 1 Guest are viewing this topic.

Offline GJK

  • QuantumATK Guru
  • ****
  • Posts: 198
  • Country: in
  • Reputation: 0
    • View Profile
Electron density of a specific energy level
« on: October 1, 2016, 13:45 »
Hi,

How to obtain the electron density of a specific energy level (or) electron density of a valence band/conduction band.

We have the codes to calculate the overall electron density of a system.But not for individual electron density of each energy level or energy bands like valence band and conduction band.

Thanks

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Electron density of a specific energy level
« Reply #1 on: October 2, 2016, 03:38 »
Alternatively, you can calculate the Bloch states (the partial electron density is the square of Bloch state for a specific state)
http://docs.quantumwise.com/manuals/Types/BlochState/BlochState.html#blochstate-c