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Title:

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

Document type:
Zeitschriftenaufsatz
Author(s):
Shang, Honghui; Raimbault, Nathaniel; Rinke, Patrick; Scheffler, Matthias; Rossi, Mariana; Carbogno, Christian
Abstract:
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 of PT and present an implementation within the all-electron, numeric atom-centered orbitals electronic structure code FHI-aims that allows for massively parallel calculations. As demonstrated by exte...     »
Journal title:
New Journal of Physics 2018-07
Year:
2018
Journal volume:
20
Journal issue:
7
Pages contribution:
073040
Fulltext / DOI:
doi:10.1088/1367-2630/aace6d
Publisher:
IOP Publishing
E-ISSN:
1367-2630
Date of publication:
19.07.2018
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