TY  - JOUR
A1  - Gallandi, Lukas
A1  - Marom, Noa
A1  - Rinke, Patrick
A1  - Körzdörfer, Thomas
T1  - Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals
JF  - Journal of chemical theory and computation
N2  - The performance of non-empirically tuned long-range corrected hybrid functionals for the prediction of vertical ionization potentials (IPs) and electron affinities (EAs) is assessed for a set of 24 organic acceptor molecules. Basis set extrapolated coupled cluster singles, doubles, and perturbative triples [CCSD(T)] calculations serve as a reference for this study. Compared to standard exchange-correlation functionals, tuned long-range corrected hybrid functionals produce highly reliable results for vertical IPs and EAs, yielding mean absolute errors on par with computationally more demanding GW calculations. In particular, it is demonstrated that long-range corrected hybrid functionals serve as ideal starting points for non-self-consistent GW calculations.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jctc.5b00873
SN  - 1549-9618
SN  - 1549-9626
VL  - 12
SP  - 605
EP  - 614
PB  - American Chemical Society
CY  - Washington
ER  - 
TY  - JOUR
A1  - Knight, Joseph W.
A1  - Wang, Xiaopeng
A1  - Gallandi, Lukas
A1  - Dolgounitcheva, Olga
A1  - Ren, Xinguo
A1  - Ortiz, J. Vincent
A1  - Rinke, Patrick
A1  - Körzdörfer, Thomas
A1  - Marom, Noa
T1  - Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
JF  - Journal of chemical theory and computation
N2  - The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green’s function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a “beyond GW” second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jctc.5b00871
SN  - 1549-9618
SN  - 1549-9626
VL  - 12
SP  - 615
EP  - 626
PB  - American Chemical Society
CY  - Washington
ER  -