Frequency-dependent ab initio Resonance Raman Spectroscopy

2019/03/01 by Gergő Kukucska, Kukucska, Gergő, Viktor Zólyomi +3
Physics and Astronomy · #FOS: Physical sciences #Other Condensed Matter (cond-mat.other) #Spectroscopy and Quantum Chemical Studies #cond-mat.other

paper · pdf · doi:10.48550/arxiv.1903.00253

5 pages, 2 figures, comments are welcome

openalex publication_date 2019/03/01 · arxiv created 2019/04/08 · arxiv updated 2019/04/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We present a new method to compute resonance Raman spectra based on ab initio level calculations using the frequency-dependent Placzek approximation. We illustrate the efficiency of our hybrid quantum-classical method by calculating the Raman spectra of several materials with different crystal structures. Results obtained from our approach agree very well with experimental data in the literature. We argue that our method offers an affordable and far more accurate alternative to the widely used static Placzek approximation.

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