Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Joseph W. Knight, Xiaopeng Wang, Lukas Gallandi, Olga Dolgounitcheva, Xinguo Ren, J. Vincent Ortiz, Patrick Rinke, Thomas Körzdörfer, Noa Marom*

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

115 Sitaatiot (Scopus)

Abstrakti

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.

AlkuperäiskieliEnglanti
Sivut615-626
Sivumäärä12
JulkaisuJournal of Chemical Theory and Computation
Vuosikerta12
Numero2
DOI - pysyväislinkit
TilaJulkaistu - 9 helmik. 2016
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Sormenjälki

Sukella tutkimusaiheisiin 'Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.

Siteeraa tätä