Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

2018 ◽  
Vol 39 (28) ◽  
pp. 2378-2384 ◽  
Author(s):  
Talapunur Vikramaditya ◽  
Jeng-Da Chai ◽  
Shiang-Tai Lin
Keyword(s):  
Long Range ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Separation Parameter ◽  
Hybrid Functionals

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.

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
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