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tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence Date: 2017/04/04 00:19 Name: lzotti Dear All, I would like to draw your attention to a paper we recently published. It tackles technical issues in NEGF calculations with OpenMX: Phys. Rev. B 95, 125438 (2017) http://link.aps.org/doi/10.1103/PhysRevB.95.125438 You will find a discussion about Mulliken charges, basis sets, conductance decay, corrugation, ghost atoms, transmission and convergence issues. Hope it helps

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Re: tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence ( No.1 ) Date: 2017/04/04 17:58 Name: Artem Pulkin Very interesting. I always thought that the origin of charges at the boundaries of a scattering region is poor screening which, of course, should not be the case for Pt/Ag. It would be very insightful to look at Hartree potential in your models. Re: tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence ( No.2 ) Date: 2017/04/08 00:36 Name: lzotti ok, thanks for the suggestion!

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