Author Topic: DensityOfStates and Potential  (Read 2430 times)

0 Members and 1 Guest are viewing this topic.

Offline 395235863

  • Heavy QuantumATK user
  • ***
  • Posts: 81
  • Country: cn
  • Reputation: 0
    • View Profile
DensityOfStates and Potential
« on: June 12, 2016, 09:26 »
1.What the relationship among DeviceDensityOfStates, LocalDeviceDensityOfStates  and LocalDeviceDensityOfStates ?
2.What the relationship among Electrostatic Difference Potential, Hartree Difference Potential and Hartree Potential?
Thank you very much!

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: DensityOfStates and Potential
« Reply #1 on: June 12, 2016, 16:31 »
For the 1st question:
please see:
https://quantumwise.com/documents/manuals/ATK-13.8/ReferenceManual/ref.localdevicedensityofstates.html
https://quantumwise.com/documents/manuals/ATK-13.8/ReferenceManual/ref.devicedensityofstates.html

For the 2nd question:
ElectrostaticDifferencePotential:  the Hartree potential corresponding to a difference density. 
Electrostatic Difference Potential = Hartree Difference Potential

The Hartree potential is defined as the electrostatic potential from the electron charge density and must be calculated from the Poisson equation.

Electron difference density = the total electron density -  superposition of atom based densities.
see :https://www.quantumwise.com/documents/manuals/ATK-11.8/ReferenceManual/index.html/chap.atkdft.html#sect2.atkdft.density

Offline Ulrik G. Vej-Hansen

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 425
  • Country: dk
  • Reputation: 8
    • View Profile
Re: DensityOfStates and Potential
« Reply #2 on: June 14, 2016, 09:20 »
Please be advised that we will introduce the HartreePotential and HartreeDifferencePotential in 2016, changing the definition of the ElectrostaticPotential and ElectrostaticDifferencePotential by a factor of -e compared to 2015.

Also, the link to the Reference Manual is not the current (2015.1) version, which can be found here: http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html