TY  - JOUR
A1  - Gallandi, Lukas
A1  - Körzdörfer, Thomas
T1  - Long-Range Corrected DFT Meets GW: Vibrationally Resolved Photoelectron Spectra from First Principles
T2  - Journal of chemical theory and computation
N2  - We propose an entirely nonempirical and computationally efficient scheme to calculate highly reliable vibrationally resolved photoelectron spectra for molecules from first principles. To this end, we combine nonempirically tuned long-range corrected hybrid functionals with non-self-consistent many-body perturbation theory in the G(0)W(0) approximation and a Franck-Condon multimode analysis based on DFT-calculated frequencies. The vibrational analysis allows for a direct comparison of the GW-calculated spectra to gas-phase ultraviolet photoelectron measurements of neutral and anionic molecules, respectively. Direct comparison of the calculated peak maxima with experiment yields mean absolute errors below 0.1 eV for ionization potentials, electron affinities, and fundamental gaps, clearly outperforming commonly used G(0)W(0) approaches at similar numerical costs.
Y1  - 2015
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/38474
SN  - 1549-9618
SN  - 1549-9626
VL  - 11
IS  - 11
SP  - 5391
EP  - 5400
PB  - American Chemical Society
CY  - Washington
ER  -