Fast, efficient, and accurate dielectric screening using a local real-space approach

Various many-body perturbation theory techniques for calculating electron behavior rely on , the screened Coulomb interaction. Computing requires complete knowledge of the dielectric response of the electronic system, and the fidelity of the calculated dielectric response limits the reliability of p...

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Bibliographic Details
Published in:Physical review. B 2022-06, Vol.103 (24), Article 245143
Main Authors: Vinson, John, Shirley, Eric L
Format: Article
Language:English
Subjects:
Accuracy
Bethe-Salpeter equation
Electronic systems
Excitation
Mathematical analysis
Parallel processing
Perturbation theory
Screening
Wave functions
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Summary:Various many-body perturbation theory techniques for calculating electron behavior rely on , the screened Coulomb interaction. Computing requires complete knowledge of the dielectric response of the electronic system, and the fidelity of the calculated dielectric response limits the reliability of predicted electronic and structural properties. As a simplification, calculations often begin with the random-phase approximation (RPA). However, even RPA calculations are costly and scale poorly, typically as ( representing the system size). A local approach has been shown to be efficient while maintaining accuracy for screening core-level excitations [Ultramicroscopy , 986 (2006)]. We extend this method to valence-level excitations. We present improvements to the accuracy and execution of this scheme, including reconstruction of the all-electron character of the pseudopotential-based wave functions, improved log scaling, and a parallelized implementation. We discuss applications to Bethe-Salpeter equation calculations of core and valence spectroscopies.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.103.245143