Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

2016 ◽  
Vol 12 (2) ◽  
pp. 605-614 ◽  
Author(s):  
Lukas Gallandi ◽  
Noa Marom ◽  
Patrick Rinke ◽  
Thomas Körzdörfer
Keyword(s):  
Long Range ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Hybrid Functionals ◽  
Acceptor Molecules

scholarly journals Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

2016 ◽  
Vol 13 (1) ◽  
pp. 389-391 ◽  
Author(s):  
O. Dolgounitcheva ◽  
Manuel Díaz-Tinoco ◽  
V. G. Zakrzewski ◽  
Ryan M. Richard ◽  
Noa Marom ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Propagator ◽  
Acceptor Molecules

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

2016 ◽  
Vol 12 (2) ◽  
pp. 627-637 ◽  
Author(s):  
O. Dolgounitcheva ◽  
Manuel Díaz-Tinoco ◽  
V. G. Zakrzewski ◽  
Ryan M. Richard ◽  
Noa Marom ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Propagator ◽  
Acceptor Molecules

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

2016 ◽  
Vol 12 (2) ◽  
pp. 615-626 ◽  
Author(s):  
Joseph W. Knight ◽  
Xiaopeng Wang ◽  
Lukas Gallandi ◽  
Olga Dolgounitcheva ◽  
Xinguo Ren ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Acceptor Molecules

Applicability of optimal functional tuning in density functional calculations of ionization potentials and electron affinities of adenine–thymine nucleobase pairs and clusters

2015 ◽  
Vol 17 (6) ◽  
pp. 4337-4345 ◽  
Author(s):  
Haitao Sun ◽  
Shian Zhang ◽  
Zhenrong Sun
Keyword(s):  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Vertical Ionization Potentials ◽  
Adenine Thymine

Successful application of optimally tuned long-range corrected functionals for calculation of vertical ionization potentials and electron affinities of various adenine–thymine nucleobase pairs and clusters is demonstrated.

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