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  Lattice dynamics calculations based on density-functional perturbation theory in real space

Shang, H., Carbogno, C., Rinke, P., & Scheffler, M. (2017). Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications, 215, 26-46. doi:10.1016/j.cpc.2017.02.001.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-BC6D-E Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002D-0880-7
Genre: Journal Article

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 Creators:
Shang, Honghui1, Author           
Carbogno, Christian1, Author           
Rinke, Patrick1, 2, Author           
Scheffler, Matthias1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto FI-00076, Finland, ou_persistent22              

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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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Language(s): eng - English
 Dates: 2016-10-122017-02-012016-10-122017-02-032017-02-112017-06
 Publication Status: Issued
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 1610.03756
URI: http://arxiv.org/abs/1610.03756
DOI: 10.1016/j.cpc.2017.02.001
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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: 21 Volume / Issue: 215 Sequence Number: - Start / End Page: 26 - 46 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326