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QuantumATK => General Questions and Answers => Topic started by: 395235863 on June 12, 2016, 09:26

Title: DensityOfStates and Potential
Post by: 395235863 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!

Title: Re: DensityOfStates and Potential
Post by: zh 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

Title: Re: DensityOfStates and Potential
Post by: Ulrik G. Vej-Hansen 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