University of Oulu

J. Phys. Chem. Lett. 2023, 14, 15, 3691–3697

A unified view of vibrational spectroscopy simulation through kernel density estimations

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Author: Botella, Romain1; Kistanov, Andrey A.1
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, Oulu 90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.7 MB)
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Language: English
Published: American Chemical Society, 2023
Publish Date: 2023-08-28


To date, vibrational simulation results constitute more of an experimental support than a predictive tool, as the simulated vibrational modes are discrete due to quantization. This is different from what is obtained experimentally. Here, we propose a way to combine outputs such as the phonon density of states surrogate and peak intensities obtained from ab initio simulations to allow comparison with experimental data by using machine learning. This work is paving the way for using simulated vibrational spectra as a tool to identify materials with defined stoichiometry, enabling the separation of genuine vibrational features of pure phases from morphological and defect-induced signals.

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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 14
Issue: 15
Pages: 3691 - 3697
DOI: 10.1021/acs.jpclett.3c00665
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Programme (grant agreement no. 101002219). The authors thank Dr. Shubo Wang for a preliminary suggestion, enabling them to complete the study.
EU Grant Number: (101002219) CATCH - Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions
Copyright information: © 2022 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.