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

Journal Article · Fri Jul 26 00:00:00 EDT 2019 · Scientific Data

DOI:https://doi.org/10.1038/s41597-019-0138-y· OSTI ID:1619586

Liang, Qiaohao; Dwaraknath, Shyam;

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.

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

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1619586

Alternate ID(s):: OSTI ID: 1560604

Journal Information:: Scientific Data, Journal Name: Scientific Data Vol. 6 Journal Issue: 1; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 8 works

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