QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on August 1, 2016, 14:27

Title: EDD EDP ELF references
Post by: ams_nanolab on August 1, 2016, 14:27

Could you give me some references / links to papers regarding electron difference density (EDD) , electrostatic difference potential (EDP), electron localization function (ELF) and how it is calculated in ATK ? The descriptions in

http://www.quantumwise.com/documents/manuals/ATK-2014/ReferenceManual/index.html/ref.electrondifferencedensity.html
https://quantumwise.com/documents/tutorials/latest/GrapheneBloch/index.html/electrondensity.spin.html
and the discussion thread http://quantumwise.com/forum/index.php?topic=2283.0

give some information but I need more details.

Title: Re: EDD EDP ELF references
Post by: Anders Blom on August 1, 2016, 16:21

The new documentation has more details on the difference potentials, see
http://docs.quantumwise.com/manuals/Types/HartreePotential/HartreePotential.html#hartreepotential-hartree-and-electrostatic
For ELF, see the original paper, A. D. Becke and K. E. Edgecombe. A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys., 1990.