Author Topic: Electron difference density of bulk and individual atoms  (Read 1754 times)

0 Members and 1 Guest are viewing this topic.

Offline GJK

  • QuantumATK Guru
  • ****
  • Posts: 198
  • Country: in
  • Reputation: 0
    • View Profile
We have the script to calculate the over all electron density for a complete system.

Could you provide atk users with a script for calculating the overall electron difference density for the complete system or independent atoms??

Thank you

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Electron difference density of bulk and individual atoms
« Reply #1 on: October 2, 2016, 03:18 »
First, do the electron density for the whole system, noted as rho_all
Do the a loop for all atoms. In this loop, the structure contains one atom, whose position is same as the one in the whole system. The charge density is calculated for such one-atom structure, note as rho_i

Finally,  delta rho =  rho_all - \sum_i^N  rho_i