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The Journal of Chemical Physics
Article . 2025 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2025
License: CC BY
Data sources: Datacite
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Machine learning accelerates Raman computations from molecular dynamics for materials science

Authors: David A. Egger; Manuel Grumet; Tomáš Bučko;

Machine learning accelerates Raman computations from molecular dynamics for materials science

Abstract

Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the microscopic effects underlying Raman activity in these systems. These calculations are often performed using the canonical harmonic approximation, which cannot capture certain thermal changes in the Raman response. Anharmonic vibrational effects were recently found to play crucial roles in several materials, which motivates theoretical treatments of the Raman effect beyond harmonic phonons. While Raman spectroscopy from molecular dynamics (MD-Raman) is a well-established approach that includes anharmonic vibrations and further relevant thermal effects, MD-Raman computations were long considered to be computationally too expensive for practical materials computations. In this perspective article, we highlight that recent advances in the context of machine learning have now dramatically accelerated the involved computational tasks without sacrificing accuracy or predictive power. These recent developments highlight the increasing importance of MD-Raman and related methods as versatile tools for theoretical prediction and characterization of molecules and materials.

Keywords

Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Top 10%
Average
Average
Green
hybrid