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Frequency-dependent ab initio Resonance Raman Spectroscopy (1903.00253v2)
Published 1 Mar 2019 in cond-mat.other
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.