Frequency-dependent ab initio Resonance Raman Spectroscopy
Other Condensed Matter
2019-04-09 v2
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.
Keywords
Cite
@article{arxiv.1903.00253,
title = {Frequency-dependent ab initio Resonance Raman Spectroscopy},
author = {Gergő Kukucska and Viktor Zólyomi and János Koltai},
journal= {arXiv preprint arXiv:1903.00253},
year = {2019}
}
Comments
5 pages, 2 figures, comments are welcome