Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session L31: Electronic Structure of Quantum Systems II
11:15 AM–1:39 PM,
Wednesday, March 6, 2019
BCEC
Room: 203
Sponsoring
Unit:
DCP
Chair: Koblar Jackson
Abstract: L31.00003 : The calculation of accurate core electron binding energy shifts and absolute core electron binding energies using the SCAN exchange-correlation functional
12:03 PM–12:15 PM
Presenter:
Juhan Matthias Kahk
(Department of Materials, Imperial College London)
Authors:
Juhan Matthias Kahk
(Department of Materials, Imperial College London)
Johannes Lischner
(Department of Materials and Department of Physics, Imperial College London)
Recently, we have found that the SCAN density functional is particularly well suited for the calculation of core electron binding energies using the ΔSCF method. In comparison to gas phase reference data, SCAN yields absolute core electron binding energies that are accurate to within ~0.2 eV for the 1s and 2p core levels of C-F and Si-Cl respectively, without any empirical adjustments.
For calculations of adsorbates on metal surfaces, we have devised a two-step approach in which the geometry of the adsorbate is first relaxed using a slab model of the surface, and then a ΔSCF calculation is performed on a cluster cut from the slab. Analysis of the results for various cluster sizes shows that finite size effects can be minimized to the point where they are smaller than the error due to the DFT functional.
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