All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

Within density-functional theory, perturbation theory (PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and Raman intensities. Here, we derive a real-space formulation...

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Bibliographic Details
Main Authors: Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno
Format: Article
Language:English
Published: IOP Publishing 2018-01-01
Series:New Journal of Physics
Subjects:
coupled perturbed self-consistent field method
density-functional perturbation theory
atom-centered basis functions
homogeneous electric fields
Raman spectra
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Online Access:https://doi.org/10.1088/1367-2630/aace6d

Internet

https://doi.org/10.1088/1367-2630/aace6d

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