High-throughput computation and evaluation of raman spectra

Liang, Qiaohao; Dwaraknath, Shyam; Persson, Kristin A.

doi:10.1038/s41597-019-0138-y

Title: High-throughput computation and evaluation of raman spectra

Abstract

Abstract Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental databases to estimate the accuracy of the calculated properties across chemical systems and structures. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data record.

Authors:

Liang, Qiaohao; Dwaraknath, Shyam;

Publication Date:: Fri Jul 26 00:00:00 EDT 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1619586

Alternate Identifier(s):: OSTI ID: 1560604

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Scientific Data

Additional Journal Information:: Journal Name: Scientific Data Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2052-4463

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 47 OTHER INSTRUMENTATION

Citation Formats


                    Liang, Qiaohao, Dwaraknath, Shyam, and Persson, Kristin A. High-throughput computation and evaluation of raman spectra.  United Kingdom: N. p., 2019. 
Web.  doi:10.1038/s41597-019-0138-y.

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                    Liang, Qiaohao, Dwaraknath, Shyam, & Persson, Kristin A. High-throughput computation and evaluation of raman spectra.  United Kingdom.  https://doi.org/10.1038/s41597-019-0138-y

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                    Liang, Qiaohao, Dwaraknath, Shyam, and Persson, Kristin A. Fri .  
"High-throughput computation and evaluation of raman spectra".  United Kingdom.  https://doi.org/10.1038/s41597-019-0138-y.

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@article{osti_1619586,

  title        = {High-throughput computation and evaluation of raman spectra},

  author       = {Liang, Qiaohao and Dwaraknath, Shyam and Persson, Kristin A.},

  abstractNote = {Abstract Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental databases to estimate the accuracy of the calculated properties across chemical systems and structures. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data record.},

  doi          = {10.1038/s41597-019-0138-y},

  journal      = {Scientific Data},

  number       = 1,

  volume       = 6,

  place        = {United Kingdom},

  year         = {Fri Jul 26 00:00:00 EDT 2019},

  month        = {Fri Jul 26 00:00:00 EDT 2019}

}

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https://doi.org/10.1038/s41597-019-0138-y

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Cited by: 8 works

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Figures / Tables:

Fig. 1: Computational workflow scheme used to calculate the Raman Tensors.

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Works referenced in this record:

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