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

Shang, H., Raimbault, N., Rinke, P., Scheffler, M., Rossi, M., & Carbogno, C. (2018). All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics, 20(7): 073040. doi:10.1088/1367-2630/aace6d.

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Shang_2018_New_J._Phys._20_073040.pdf (Publisher version), 2MB
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 Creators:
Shang, Honghui1, Author              
Raimbault, Nathaniel1, Author              
Rinke, Patrick2, Author
Scheffler, Matthias1, Author              
Rossi, Mariana1, Author              
Carbogno, Christian1, Author              
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2COMP/Department of Applied Physics, Aalto University, PO Box 11100, Aalto FI-00076, Finland, ou_persistent22              

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 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 extensive validation, we achieve a rapid computation of accurate response properties of molecules and solids. As an application showcase, we present harmonic and anharmonic Raman spectra, the latter obtained by combining hundreds of thousands of PT calculations with ab initio molecular dynamics. By using the PBE exchange-correlation functional with many-body van der Waals corrections, we obtain spectra in good agreement with experiment especially with respect to lineshapes for the isolated paracetamol molecule and two polymorphs of the paracetamol crystal.

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Language(s): eng - English
 Dates: 2018-06-182018-02-282018-06-222018-07-19
 Publication Status: Published online
 Pages: 23
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1367-2630/aace6d
 Degree: -

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Project name : NoMaD - The Novel Materials Discovery Laboratory
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: New Journal of Physics
  Abbreviation : New J. Phys.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: 23 Volume / Issue: 20 (7) Sequence Number: 073040 Start / End Page: - Identifier: ISSN: 1367-2630
CoNE: https://pure.mpg.de/cone/journals/resource/954926913666