Author Topic: Journal references for EDD  (Read 3415 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Journal references for EDD
« on: February 21, 2017, 13:56 »
Could you point to some Journal references for the electrostatic difference potential , Hartree difference potential calculations?

I can cite the ATK reference manual but that doesn't seem adequate, as I want the original paper references.

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Journal references for EDD
« Reply #1 on: February 21, 2017, 15:26 »
I don't think the EDP is discussed in any detail in DFT literature, it's just basic electrostatics. So there are no original paper references to give. Perhaps simply stating a few of the equations from
http://docs.quantumwise.com/manuals/Types/HartreePotential/HartreePotential.html#hartreepotential-hartree-and-electrostatic would be enough?

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Journal references for EDD
« Reply #2 on: February 21, 2017, 16:11 »
Actually, the use of Hartree difference potential was introduced in the paper on the SIESTA code: http://iopscience.iop.org/article/10.1088/0953-8984/14/11/302/pdf

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Re: Journal references for EDD
« Reply #3 on: February 25, 2017, 15:17 »
Okay, thanks.