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Original paper

Self-Consistent Potential Correction for Charged Periodic Systems

Volume: 126, Issue: 7
Published: Feb 19, 2021
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...
Paper Details
Title
Self-Consistent Potential Correction for Charged Periodic Systems
Published Date
Feb 19, 2021
Volume
126
Issue
7
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