Self-Consistent Potential Correction for Charged Periodic Systems
- 19 February 2021
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 126 (7), 076401
- https://doi.org/10.1103/physrevlett.126.076401
Abstract
Supercell models are often used to calculate the electronic structure of local deviations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter charge is applied to maintain overall neutrality, but the interaction of the artificially repeated charges has to be corrected, both in the total energy and in the one-electron eigenvalues and eigenstates. This becomes paramount in slab or wire calculations, where the jellium counter charge may induce spurious states in the vacuum. We present here a self-consistent potential correction scheme and provide successful tests of it for bulk and slab calculations.Keywords
Funding Information
- Deutsche Forschungsgemeinschaft (DE1158/8-1, DFG-RTG2247)
- H2020 European Research Council (ERC-2015-AdG694097)
- Norddeutscher Verbund für Hoch-und Höchstleistungsrechnen (hbc00027)
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