Author

D. Barbiero

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Preprint Aug 2026

Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamics

We present a practical, ab initio time-dependent method using Hagedorn wavepackets to simulate resonance Raman (RR) spectra of polyatomic molecules. Hagedorn functions---Gaussians multiplied by specific polynomials---are used to represent RR initial and final states because these functions are exact solutions to the ti...

D. Barbiero, Léa Zupan, Jiří J. L. Vaníček · 0 citations

Preprint Aug 2026

Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory

By combining coherence thermofield dynamics with the single-Hessian approximation, we enable simulations of low- to medium-resolution vibronic spectra of weakly anharmonic systems at nonzero temperatures, at negligible additional cost relative to zero-temperature calculations. Single-Hessian coherence thermofield Gauss...

D. Barbiero, Jiří J. L. Vaníček · 0 citations