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  Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space

Shang, H., Carbogno, C., Rinke, P., & Scheffler, M. (2016). Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Computer Physics Communications. Retrieved from http://arxiv.org/abs/1610.03756.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-BC6D-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-C6E7-7
Genre: Journal Article

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1610.03756.pdf (Preprint), 3MB
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 Creators:
Shang, Honghui1, Author              
Carbogno, Christian1, Author              
Rinke, Patrick, Author
Scheffler, Matthias1, Author              
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, escidoc:634547              

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Free keywords: Condensed Matter, Materials Science, cond-mat.mtrl-sci
 Abstract: A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

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 Dates: 2016-10-122016
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: arXiv: 1610.03756
URI: http://arxiv.org/abs/1610.03756
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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 0010-4655
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925392326