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Author Topic: EDD EDP ELF references  (Read 2833 times)

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Offline ams_nanolab

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EDD EDP ELF references
« 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.
« Last Edit: August 1, 2016, 14:29 by ams_nanolab »
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Offline Anders Blom

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Re: EDD EDP ELF references
« Reply #1 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.
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