ct9b00512_si_001.pdf (2.32 MB)
Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT
journal contribution
posted on 2019-06-25, 00:00 authored by Martin Brehm, Martin ThomasWe
present our novel approach for computing resonance Raman (RR)
spectra of periodic bulk phase systems from ab initio molecular dynamics,
including solvent influence and some anharmonic effects. Based on
real-time time-dependent density functional theory, we obtain the
RR spectra for all laser wavelengths in one pass. We compute the RR
spectrum of uracil in aqueous solution, which is in good agreement
with experiment. This is the first simulation of a bulk phase RR spectrum.