Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session Y22: First-Principles Modeling of Excited-State Phenomena in Materials VII: X-Ray Spectroscopy
11:30 AM–2:30 PM,
Friday, March 19, 2021
Sponsoring
Units:
DCOMP DCP DMP
Chair: Yuan Ping, University of California, Santa Cruz
Abstract: Y22.00005 : Theoretical Prediction of Core Electron Binding Energies in Solids, Surfaces and Molecules
12:42 PM–12:54 PM
Live
Presenter:
Juhan Kahk
(Imperial College London)
Authors:
Juhan Kahk
(Imperial College London)
Johannes Lischner
(Imperial College London)
First principles calculations provide an alternative way to link the core electron binding energy of an atom to its chemical environment. Previously, we have shown how Δ-Self-Consistent-Field (Δ-SCF) calculations can predict absolute core electron binding energies in small molecules with extremely hight accuracy (errors < 0.2 eV). We have also shown how this method can be extended to solids and surfaces via the use of cluster models. [Kahk and Lischner, Phys. Rev. Materials 3, 100801(R) (2019)]
In this talk, the prediction of core electron binding energies in periodic solids will be discussed further, and the finite cluster approach will be constrasted to the periodic supercell approach with representative examples.
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