3 papers
physics.chem-ph2026
Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
Davide Barbiero, Jiří J. L. Vaníček
By combining coherence thermofield dynamics with the single-Hessian approximation, we enable simulations of low- to medium-resolution vibronic spectra of weakly anharmonic systems…
physics.chem-ph2026
Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamics
Davide Barbiero, Léa Zupan, Jiří J. L. Vaníček
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to simulate resonance Raman (RR) spectra of polyatomic molecules. Hagedorn functions---Gaussians…
physics.chem-ph2026
On the single-Hessian Gaussian wavepacket dynamics
Davide Barbiero, Jiří J. L. Vaníček
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximat…